MonarchInit/C3PO huggingface dataset:
Compound: cyclic 2,3-bisphospho-D-glycerate(3-)
SMILES: [O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1
Compound: 5-methyl-1-naphthoic acid
SMILES: Cc1cccc2c(cccc12)C(O)=O
Compound: 3-hydroxy-5-methyl-1-naphthoic acid
SMILES: Cc1cccc2c(cc(O)cc12)C(O)=O
Compound: isoginkgetin
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1
Compound: Pandamine
SMILES: CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CNC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C
Compound: SB-202190
SMILES: Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Compound: icas#16
SMILES: C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: N(5)-hydroxy-L-ornithine
SMILES: N[C@@H](CCCNO)C(O)=O
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 17beta-estradiol 17-glucosiduronic acid
SMILES: [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: paniculatin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
Compound: ganglioside X2
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: ganglioside X1
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: icas#17
SMILES: C[C@H](CCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#18
SMILES: C[C@H](CCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#19
SMILES: C[C@H](CCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#21
SMILES: C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#22
SMILES: C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: Panipenem
SMILES: [C@H](C)(O)[C@@]1([C@@]2(N(C1=O)C(=C(C2)S[C@@H]3CN(CC3)C(C)=N)C(O)=O)[H])[H]
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: icos#1
SMILES: C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: 7-hydroxyheptanoic acid
SMILES: OCCCCCCC(O)=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: icos#3
SMILES: C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: (2E)-9-hydroxynon-2-enoic acid
SMILES: OCCCCCC\C=C\C(O)=O
Compound: icos#9
SMILES: C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: icos#10
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: icos#15
SMILES: C[C@@H]1O[C@@H](OCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: icos#16
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: panose
SMILES: [H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O
Compound: icos#17
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: 9-hydroxynonanoic acid
SMILES: OCCCCCCCCC(O)=O
Compound: 2,7-dihydroxy-5-methyl-1-naphthoic acid
SMILES: Cc1cc(O)cc2c(C(O)=O)c(O)ccc12
Compound: (2E)-11-hydroxyundec-2-enoic acid
SMILES: OCCCCCCCC\C=C\C(O)=O
Compound: icos#18
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid
SMILES: COc1cc(C)c2ccc(O)c(C(O)=O)c2c1
Compound: 11-hydroxyundecanoic acid
SMILES: OCCCCCCCCCCC(O)=O
Compound: mbas#3
SMILES: C\C=C(/C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC\C=C\C(O)=O)O[C@H]1C
Compound: mbas#10
SMILES: C\C=C(/C)C(=O)OC1CC(O)C(OC(C)CCCCCCC(O)=O)OC1C
Compound: oscr#1
SMILES: C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#3
SMILES: C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#7
SMILES: C[C@@H]1O[C@@H](OCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#9
SMILES: C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#10
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#12
SMILES: C[C@@H]1O[C@@H](OCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#14
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#15
SMILES: C[C@@H]1O[C@@H](OCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#16
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#17
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#18
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#19
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#20
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#21
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#22
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#23
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#24
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#25
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#26
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#27
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: pantoprazole
SMILES: COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
Compound: oscr#28
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#29
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#30
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#31
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#32
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#33
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#34
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#35
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#36
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: oscr#37
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O
Compound: pantothenic acid
SMILES: CC(C)(CO)C(O)C(=O)NCCC(O)=O
Compound: oscr#38
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O
Compound: (2E)-7-hydroxyhept-2-enoic acid
SMILES: OCCCC\C=C\C(O)=O
Compound: 8-hydroxyoctanoic acid
SMILES: OCCCCCCCC(O)=O
Compound: (2E)-12-hydroxydodec-2-enoic acid
SMILES: OCCCCCCCCC\C=C\C(O)=O
Compound: (2E)-13-hydroxytridec-2-enoic acid
SMILES: OCCCCCCCCCC\C=C\C(O)=O
Compound: 13-hydroxytridecanoic acid
SMILES: OCCCCCCCCCCCCC(O)=O
Compound: (2E)-14-hydroxytetradec-2-enoic acid
SMILES: OCCCCCCCCCCC\C=C\C(O)=O
Compound: (2E)-15-hydroxypentadec-2-enoic acid
SMILES: OCCCCCCCCCCCC\C=C\C(O)=O
Compound: 15-hydroxypentadecanoic acid
SMILES: OCCCCCCCCCCCCCCC(O)=O
Compound: (2E)-16-hydroxyhexadec-2-enoic acid
SMILES: OCCCCCCCCCCCCC\C=C\C(O)=O
Compound: dTDP-beta-L-rhodosamine
SMILES: C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-)
SMILES: O\C(=C\C=C/C(=O)c1ccccc1[O-])C([O-])=O
Compound: dTDP-2-deoxy-beta-L-fucose
SMILES: C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 2,2',3-trihydroxydiphenyl ether(2-)
SMILES: Oc1cccc(Oc2ccccc2[O-])c1[O-]
Compound: (2E)-17-hydroxyheptadec-2-enoic acid
SMILES: OCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: aclacinomycin S
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: 17-hydroxymargaric acid
SMILES: OCCCCCCCCCCCCCCCCC(O)=O
Compound: (2E)-18-hydroxyoctadec-2-enoic acid
SMILES: OCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: 19-hydroxynonadecanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (2E)-19-hydroxynonadec-2-enoic acid
SMILES: OCCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: 5,10-dihydrophenazine-1-carboxylic acid
SMILES: OC(=O)c1cccc2Nc3ccccc3Nc12
Compound: 18-hydroxyoctadecanoic acid
SMILES: OCCCCCCCCCCCCCCCCCC(O)=O
Compound: 5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid
SMILES: CC(C)=CCc1cccc2Nc3cccc(C(O)=O)c3Nc12
Compound: (2E)-20-hydroxyicos-2-enoic acid
SMILES: OCCCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: 4-O-dimethylallyl-L-tyrosine
SMILES: CC(C)=CCOc1ccc(C[C@H](N)C(O)=O)cc1
Compound: 3'-N-debenzoyl-2'-deoxytaxol(1+)
SMILES: CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1
Compound: pppGp(2'->5')A
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1
Compound: D-ribofuranose-2,5-bisphosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: Papyriferic acid
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@@H](O1)C(C)(C)O
Compound: 20-hydroxyicosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: L-Cys(IAN) zwitterion
SMILES: [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O
Compound: 6-acetamido-2-oxohexanoate
SMILES: CC(=O)NCCCCC(=O)C([O-])=O
Compound: 5-acetamidopentanoate
SMILES: CC(=O)NCCCCC([O-])=O
Compound: (2E)-21-hydroxyhenicos-2-enoic acid
SMILES: OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: 21-hydroxyhenicosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 3-linalylflaviolin
SMILES: CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O
Compound: glas#1
SMILES: C[C@H](CCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: 13,14-dihydrolipoxin A4
SMILES: CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
Compound: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid)
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: (R)-dihydrocamalexate
SMILES: [O-]C(=O)[C@@H]1CSC(=N1)c1c[nH]c2ccccc12
Compound: 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: paramethadione
SMILES: CCC1(C)OC(=O)N(C)C1=O
Compound: 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: Paramethasone
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Compound: 3-sulfinopropionyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(O)=O
Compound: 3-sulfinopropionic acid
SMILES: OC(=O)CCS(O)=O
Compound: bhas#10
SMILES: C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (3R,8R)-3,8-dihydroxynonanoic acid
SMILES: C[C@@H](O)CCCC[C@@H](O)CC(O)=O
Compound: 3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid
SMILES: OC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@H]2CCC1=O
Compound: bhas#16
SMILES: C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (3R,9R)-3,9-dihydroxydecanoic acid
SMILES: C[C@@H](O)CCCCC[C@@H](O)CC(O)=O
Compound: bhas#18
SMILES: C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#20
SMILES: C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#22
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#24
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#26
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#28
SMILES: C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#30
SMILES: C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#32
SMILES: C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#34
SMILES: C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#36
SMILES: C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#38
SMILES: C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#40
SMILES: C[C@H](CCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: bhas#42
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (3R,10R)-3,10-dihydroxyundecanoic acid
SMILES: C[C@@H](O)CCCCCC[C@@H](O)CC(O)=O
Compound: (3R,11R)-3,11-dihydroxylauric acid
SMILES: C[C@@H](O)CCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,12R)-3,12-dihydroxytridecanoic acid
SMILES: C[C@@H](O)CCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,13R)-3,13-dihydroxymyristic acid
SMILES: C[C@@H](O)CCCCCCCCC[C@@H](O)CC(O)=O
Compound: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA
SMILES: [C@@]12([C@@](C(CC1)=O)(CCC([C@H]2CCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]3O[C@@H](N4C5=C(C(=NC=N5)N)N=C4)[C@@H]([C@@H]3OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)C)[H]
Compound: (3R,14R)-3,14-dihydroxypentadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,15R)-3,15-dihydroxypalmitic acid
SMILES: C[C@@H](O)CCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,16R)-3,16-dihydroxymargaric acid
SMILES: C[C@@H](O)CCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (R,R)-3,17-dihydroxyoctadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,18R)-3,18-dihydroxynonadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,19R)-19-dihydroxyicosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,20R)-3,20-dihydroxyhenicosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,21R)-3,21-dihydroxybehenic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R,22R)-3,22-dihydroxytricosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: bhos#10
SMILES: C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: (3R)-3,9-dihydroxynonanoic acid
SMILES: OCCCCCC[C@@H](O)CC(O)=O
Compound: bhos#16
SMILES: C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#18
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: Parasorbic acid
SMILES: O1[C@H](CC=CC1=O)C
Compound: bhos#20
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#22
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#24
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#26
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#28
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#30
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#32
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#34
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#36
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#38
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#40
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: bhos#42
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O
Compound: (3R)-3,10-dihydroxydecanoic acid
SMILES: OCCCCCCC[C@@H](O)CC(O)=O
Compound: Delta(4)-dafachronoyl-CoA
SMILES: C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O
Compound: (3R)-3,11-dihydroxyundecanoic acid
SMILES: OCCCCCCCC[C@@H](O)CC(O)=O
Compound: 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O
Compound: 1-palmityl-2-acetyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(C)=O
Compound: (3R)-3,12-dihydroxylauric acid
SMILES: OCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R)-3,13-dihydroxytridecanoic acid
SMILES: OCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(C)=O
Compound: (3R)-3,14-dihydroxymyristic acid
SMILES: OCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R)-3,15-dihydroxypentadecanoic acid
SMILES: OCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: 1-hexadecyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(=O)OCCN
Compound: trehalulose
SMILES: OC[C@H]1O[C@](O)(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: leucrose
SMILES: OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: maltulose
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (3R)-3,16-dihydroxyhexadecanoic acid
SMILES: C(CCCCCCCCCCO)CC[C@H](CC(O)=O)O
Compound: (3R)-3,17-dihydroxymargaric acid
SMILES: OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: N(5)-phenyl-L-glutamine
SMILES: N[C@@H](CCC(=O)Nc1ccccc1)C(O)=O
Compound: (3R)-3,18-dihydroxyoctadecanoic acid
SMILES: C(CCCCCCCCCCO)CCCC[C@H](CC(O)=O)O
Compound: (3R)-3,19-dihydroxynonadecanoic acid
SMILES: OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R)-3,20-dihydroxyicosanoic acid
SMILES: OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA
SMILES: COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)c2c1
Compound: (3R)-3,21-dihydroxyhenicosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: indigoidine
SMILES: NC1=C\C(C(=O)NC1=O)=C1\C=C(N)C(=O)NC1=O
Compound: 2-deoxy-alpha-L-fucosylaclacinomycin S
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: (3R)-3,22-dihydroxybehenic acid
SMILES: OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: (3R)-3,22-dihydroxytricosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
Compound: Pargyline
SMILES: CN(CC#C)Cc1ccccc1
Compound: glas#3
SMILES: C[C@H](CCCC\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#10
SMILES: C[C@H](CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#16
SMILES: C[C@H](CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#18
SMILES: C[C@H](CCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#20
SMILES: C[C@H](CCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#22
SMILES: C[C@H](CCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#24
SMILES: C[C@H](CCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: glas#26
SMILES: C[C@H](CCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: 1-oleyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(O)(O)=O
Compound: beta-Ala-Lys-N(epsilon)-AMCA
SMILES: Cc1c(CC(=O)NCCCC[C@H](NC(=O)CCN)C(O)=O)c(=O)oc2cc(N)ccc12
Compound: paricalcitol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O
Compound: R24
SMILES: Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl
Compound: glucoraphanin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCS(C)=O
Compound: 18-hydroxyoleic acid
SMILES: OCCCCCCCC\C=C/CCCCCCCC(O)=O
Compound: sinigrin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC=C
Compound: glucobrassicanapin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C
Compound: gluconapin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C
Compound: Parillin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1
Compound: hbas#3
SMILES: C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1ccc(O)cc1
Compound: glucoberteroin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC
Compound: glucoerucin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC
Compound: glucoiberverin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCSC
Compound: glucocapparin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C
Compound: glucocochlearin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C
Compound: paromamine
SMILES: N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O
Compound: hbas#10
SMILES: C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1ccc(O)cc1
Compound: glucoputranjivin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(C)C
Compound: ibha#10
SMILES: C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: 2-methylbutylglucosinolic acid
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(CC)C
Compound: butylglucosinolic acid
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC
Compound: isobutylglucosinolic acid
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C
Compound: paromomycin
SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: pentylglucosinolic acid
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCC
Compound: propylglucosinolic acid
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC
Compound: glucolimnanthin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC
Compound: tafamidis(1-)
SMILES: [O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Compound: tafamidis meglumine
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Compound: gluconasturtiin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2
Compound: gluconapoleiferin
SMILES: OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: xi-progoitrin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)CC(C=C)O
Compound: epi-progoitrin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O
Compound: progoitrin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@H](C=C)O
Compound: ibha#16
SMILES: C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#18
SMILES: C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#20
SMILES: C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#22
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#24
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#26
SMILES: C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: ibha#28
SMILES: C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: paroxetine
SMILES: [H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1
Compound: ibha#30
SMILES: C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: glucocleomin
SMILES: CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: glucoconringiin
SMILES: CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: sulfoglucobrassicin(1-)
SMILES: OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: glucoraphenin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C
Compound: elesclomol
SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
Compound: Parsonsine
SMILES: CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: ibho#10
SMILES: C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#16
SMILES: C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#18
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#20
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#22
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#24
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: ibho#26
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
Compound: elesclomol-Cu(II)
SMILES: CN1N2C(=O)CC(=O)N3N(C)C(=[S+][Cu--]23[S+]=C1c1ccccc1)c1ccccc1
Compound: YIIKGVFWDPAC
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O
Compound: YIIKGLFWDPAC
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O
Compound: Parthenin
SMILES: C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O
Compound: (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate
SMILES: CC(C)C(=O)\C=C/C=C(/O)C([O-])=O
Compound: WHWLQLKPGQPMY
SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid
SMILES: CC(C)C(=O)\C=C/C(/C(O)=O)=C(/O)C(O)=O
Compound: BAR0329
SMILES: COc1nc2ccc(CN3CCN(CC3)C(N)=N)cc2cc1Cc1ccc(Cl)cc1
Compound: YW3548
SMILES: CCC(C)CC(C)(O)CC(=O)O[C@H]1C[C@@]2(C)C[C@@H]3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]1(O)[C@@H](O)C(=O)O[C@H](C)[C@H]1C\C=C3\C
Compound: parthenolide
SMILES: [H][C@@]12CC\C(C)=C\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C
Compound: furanomycin
SMILES: C[C@@H]1O[C@H](C=C1)[C@H](N)C(O)=O
Compound: (-)-chuangxinmycin
SMILES: C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
Compound: indolmycin
SMILES: CNC1=NC(=O)[C@@H](O1)[C@H](C)c1c[nH]c2ccccc12
Compound: Metofluthrin
SMILES: COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F
Compound: Hydrocotarnine hydrochloride
SMILES: Cl.COc1c2OCOc2cc2CCN(C)Cc12
Compound: dl-Methylephedrine hydrochloride
SMILES: Cl.CC(C(O)c1ccccc1)N(C)C
Compound: Piperazine citrate
SMILES: C1CNCCN1.OC(CC(CC(=O)O)(O)C(=O)O)=O.C2CNCCN2.C3CNCCN3.OC(CC(CC(=O)O)(O)C(=O)O)=O
Compound: patchouli alcohol
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C
Compound: Fosfomycin calcium
SMILES: [Ca++].C[C@@H]1O[C@@H]1P([O-])([O-])=O
Compound: vincristine sulfate
SMILES: C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC.O=S(=O)([O-])[O-]
Compound: Glycyrrhizinate dipotassium
SMILES: [K+].[K+].C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)C([O-])=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
Compound: 2-Thiophenesulfonamide
SMILES: NS(=O)(=O)c1cccs1
Compound: Y 23684
SMILES: Clc1ccc(cc1)-n1nc-2c(CCS(=O)c3ccccc-23)cc1=O
Compound: 6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12
Compound: 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1
Compound: 16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone
SMILES: CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1
Compound: 17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCC(=O)O1
Compound: 2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol
SMILES: C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@@H]1O
Compound: Patrinoside
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12
Compound: (3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
Compound: cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)[C@@H]1CC[C@@H]2N(CCc3cc(OC)ccc23)C1
Compound: 9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O
Compound: 16beta-Fluoroandrost-4-ene-3,17-dione
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](F)C2=O
Compound: 11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Compound: (+)-Methallenestrilphenol
SMILES: CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(O)=O
Compound: 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 17beta-Hydroxy-6beta-methylandrost-4-en-3-one
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Compound: 7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 17-Allylestra-1,3,5(10)-triene-3,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CC=C
Compound: 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile
SMILES: Clc1ccc(cc1)C(\C#N)=C(\c1ccccc1)c1ccccn1
Compound: 3',6'-dihydroxy-2',4,4'-trimethoxy-chalcone
SMILES: COc1ccc(\C=C\C(=O)c2c(O)cc(OC)c(O)c2OC)cc1
Compound: 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one
SMILES: COc1cc(OC)c(\C=C\C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)c(OC)c1OC
Compound: 1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone
SMILES: COc1ccc2CC(CCc2c1)c1cccc(=O)n1C
Compound: p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol
SMILES: COc1ccc2C=C(CCc2c1)c1ccc(O)cc1
Compound: 4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone
SMILES: Oc1ccc(cc1)C1CCC2=CC(=O)CCC2C1
Compound: 6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone
SMILES: COc1ccc2CC(CCc2c1)c1cccc(=O)[nH]1
Compound: 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone
SMILES: Cn1c(cccc1=O)C1CCc2cc(O)ccc2C1
Compound: 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone
SMILES: Oc1ccc2CC(CCc2c1)c1cccc(=O)[nH]1
Compound: 2,3-Bis(p-hydroxyphenyl)acrylonitrile
SMILES: Oc1ccc(cc1)\C=C(/C#N)c1ccc(O)cc1
Compound: Paucin
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](CC2=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile
SMILES: COc1ccc(cc1)C(=C\c1cccnc1)\C#N
Compound: 2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol
SMILES: OCC(c1ccc(Cl)cc1)c1ccccc1Cl
Compound: (5alpha,17beta)-3-Methyl-androst-2-en-17-ol
SMILES: CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1
Compound: 7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)C=C[C@]31C
Compound: 3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one
SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
Compound: 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)OC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 1,2,4,5-Tetrahydrotestolactone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2
Compound: 17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCCl)CCCl
Compound: paroxetine hydrochloride
SMILES: C=1(OC[C@H]2[C@](C=3C=CC(=CC3)F)(CCNC2)[H])C=C4C(OCO4)=CC1.[H]Cl
Compound: 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(CC[C@]34C)=C3C=CC=C3)[C@@H]1CC[C@@H]2O
Compound: Nirvanol
SMILES: CCC1(NC(=O)NC1=O)c1ccccc1
Compound: 9-Thiocyanato-androst-4-ene-3,11,17-trione
SMILES: C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]2(C)[C@H]1C(C)=O
Compound: 17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one
SMILES: COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O
Compound: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide
SMILES: CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21
Compound: 3-Oxo-N-phenyl-N-(phenylmethyl)butanamide
SMILES: CC(=O)CC(=O)N(Cc1ccccc1)c1ccccc1
Compound: 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate
SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C[C@@H](O)[C@H]3[C@H]12)C(C)=O
Compound: 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@](O)(CCl)[C@]12C
Compound: 3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
SMILES: CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O
Compound: 17beta-Hydroxy-2-methylandrost-1,4-dien-3-one
SMILES: CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O
Compound: 3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CN5CCOCC5)cc34)[C@@H]1CCC2=O
Compound: N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide
SMILES: CS(=O)(=O)Nc1ccc2oc(=O)c3ccccc3c2c1
Compound: 17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC\C4=N/CCCN4CCCC4)[C@@H]3CC=C2C1
Compound: 17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one
SMILES: CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
Compound: 3-Methoxy-androsta-3,5-diene-7,17-dione
SMILES: COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
Compound: 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol
SMILES: CCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
Compound: 11beta-Hydroxy-5alpha-androstan-17-one
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O
Compound: 17-Propyl-5alpha-androst-2-en-17beta-ol
SMILES: CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol
SMILES: CCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
Compound: m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid
SMILES: CCC(C(C(C)=O)c1ccc(O)cc1)c1cccc(c1)C(O)=O
Compound: 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile
SMILES: COc1ccc(cc1)C(\C#N)=C\c1cccc(Cl)c1
Compound: 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one
SMILES: CN(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
Compound: N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine
SMILES: CCN(Cc1ccc(Cl)cc1)c1ccccn1
Compound: 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12
Compound: 2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c1ccc(O)cc1
Compound: 2-(2,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1cc(OC)c(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1ccc(OC)c(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1cc(OC)cc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol
SMILES: COC1=CCC2=C(CC[C@H]3[C@@H]4C[C@](C)(O)[C@H](O)[C@@]4(C)CC[C@H]23)C1
Compound: pedalitin
SMILES: COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1
Compound: 1-Dehydro-15alpha-hydroxytestololactone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1[C@@H](O)CC(=O)O2
Compound: 17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate
SMILES: CCC[C@@]1(CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C)OC(C)=O
Compound: 2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: CCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
SMILES: Clc1cccc(Cl)c1\C=N\c1ccc2c(c1)oc(=O)c1ccccc21
Compound: 3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
SMILES: Clc1ccc(\C=N\c2ccc3c(c2)oc(=O)c2ccccc32)c(Cl)c1
Compound: 3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one
SMILES: Clc1ccccc1\C=N\c1ccc2c(c1)oc(=O)c1ccccc21
Compound: 3-Amino-6H-dibenzo[b,d]pyran-6-one
SMILES: Nc1ccc2c(c1)oc(=O)c1ccccc21
Compound: 2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1
Compound: 17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3C=CC2=C1
Compound: 17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate
SMILES: CC(=O)Oc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)SC(C)=O
Compound: Pedunculagin
SMILES: OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Compound: 3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one
SMILES: C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C[C@@H]1O
Compound: 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one
SMILES: CC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3C[C@@H](Cl)[C@]2(C)C1
Compound: 17a-Aza-D-homoandrost-5-en-3beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCCN2
Compound: Estra-1,3,5(10),16-tetraen-3-ol benzoate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC=C2
Compound: 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](CO)C2=O
Compound: 17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one
SMILES: CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Compound: 2-[4-(acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
SMILES: COc1c(OC)c(OC)c2c(oc(cc2=O)-c2ccc(OC(C)=O)cc2)c1OC
Compound: 11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione
SMILES: C[C@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C
Compound: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide
SMILES: CS(=O)(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21
Compound: Peganine
SMILES: O[C@@H]1CCN2Cc3ccccc3N=C12
Compound: 17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCO)CCO
Compound: 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene
SMILES: Clc1ccc(cc1)C(=C\Br)\c1ccccc1Cl
Compound: 3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1
Compound: 2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
SMILES: COc1cc2OC(CC(=O)c2c(OC)c1O)c1ccc(O)cc1
Compound: 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O
Compound: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide
SMILES: FC(F)(F)C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21
Compound: 3-Deoxyestrone
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CCC2=O
Compound: 17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate
SMILES: CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Compound: 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate
SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C[C@](C)(O)[C@@H]4OC(C)=O)[C@@H]3CCc2c1
Compound: D-Homo-17a-oxa-5alpha-androstan-3beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCCO2
Compound: 3alpha,21-dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CCC\C(=C/CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one
SMILES: COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O
Compound: 3beta-Cyclopentyl-5alpha-androstan-17beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)C3CCCC3)[C@@H]1CC[C@@H]2O
Compound: 16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O
Compound: 3beta-Fluoro-5beta-pregnan-20-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12
Compound: 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2
Compound: 17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCC(=O)O1
Compound: 6-hydroxy-4',5,7-trimethoxyflavone
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(OC)c(O)c(OC)cc2o1
Compound: 2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
SMILES: COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccc(O)cc1
Compound: 2,3-Dihydroxycyclopentaneundecanoic acid
SMILES: OC1CCC(CCCCCCCCCCC(O)=O)C1O
Compound: 4-Nitroestra-1,3,5(10)-triene-3,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+]([O-])=O)[C@@H]1CC[C@@H]2O
Compound: Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione
SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@@H]3O[C@@]33CC4(CC[C@]3(C)[C@@H]12)OCCO4
Compound: 3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one
SMILES: C[C@]12CCC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]1(C)CC[C@@H]2C(=O)CO
Compound: 3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione
SMILES: CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1
Compound: 3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol
SMILES: CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
Compound: 3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol
SMILES: CC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
Compound: 12-(2,3-Dihydroxycyclopentyl)-2-dodecanone
SMILES: CC(=O)CCCCCCCCCCC1CCC(O)C1O
Compound: Pelletierine
SMILES: CC(=O)CC1CCCCN1
Compound: 2,3-dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one
SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)cc(OC)c(O)c2OC
Compound: 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1c[nH]cn1
Compound: 10-Hydroxyestra-1,4-dien-3-one acetate
SMILES: CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@H]21
Compound: 17beta-(Benzoyloxy)-B-norandrost-4-en-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
Compound: 3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(C=O)=C[C@@]4(C)CC[C@H]23)C1
Compound: 11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione
SMILES: CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Compound: 17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one
SMILES: CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C
Compound: 16beta-Chloro-17beta-hydroxyandrost-4-en-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)[C@@H]2O
Compound: 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4c(N)c(O)ccc34)[C@@H]1CC[C@@H]2O
Compound: 2-Aminoestra-1,3,5(10)-triene-3,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(N)cc34)[C@@H]1CC[C@@H]2O
Compound: pemoline
SMILES: NC1=NC(=O)C(O1)c1ccccc1
Compound: 2-Nitroestra-1,3,5(10)-triene-3,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)[N+]([O-])=O)[C@@H]1CC[C@@H]2O
Compound: 1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol
SMILES: CC(C)c1cc2CCC3C(C)(CO)CCCC3(C)c2cc1O
Compound: 17beta-Hydroxyandrost-4-ene-3,11-dione propionate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C