MonarchInit/C3PO huggingface dataset:
Compound: PS-PE
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 16-hydroxy stearic acid
SMILES: OC(CCCCCCCCCCCCCCC(O)=O)CC
Compound: (2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid
SMILES: S(OC1C(OC=2C1=C(O)C=C(O)C2)(O)CC3=CC=CC=C3)(O)(=O)=O
Compound: 5-Hexyl-2-furanhexanoic acid
SMILES: O1C(CCCCCC)=CC=C1CCCCCC(O)=O
Compound: 3,4,5-trihydroxy-6-{3-[(2E)-3-phenylprop-2-enoyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O
Compound: 3,4,5-trihydroxy-6-{4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O
Compound: 1-arachidonoyl-2-hydroxy-sn-glycero-3-phosphate
SMILES: P(OC[C@H](OO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: 6-({2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC=2C(OC)=C(CC=C(C)C)C(O)=CC2O)C(O)=O
Compound: Terbutaline-1-sulfate
SMILES: S(OC(CNC(C)(C)C)C1=CC(O)=CC(O)=C1)(O)(=O)=O
Compound: 22:1(5Z)(13Me,17Me,21Me)
SMILES: OC(=O)CCC/C=C\CCCCCCC(CCCC(CCCC(C)C)C)C
Compound: 10,13,16-Docosatriynoic acid
SMILES: OC(=O)CCCCCCCCC#CCC#CCC#CCCCCC
Compound: 6-[2,3-dihydroxy-5-({[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(OC(=O)C=2C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=C(O)C2)C(O)C1O)CO
Compound: 3,4,5-trihydroxy-6-{[3-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=CC=3OC(C(O)CC3C=C2)C4=CC(O)=CC=C4)C(O)C(O)C(O)C1C(O)=O
Compound: 3beta,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)([C@@H](O)[C@@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: PE(20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: 3-[3-(sulfooxy)phenyl]prop-2-enoic acid
SMILES: S(OC=1C=C(C=CC1)C=CC(O)=O)(O)(=O)=O
Compound: PI(20:3(8Z,11Z,14Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: Fenoprofen glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(C2=CC(OC3=CC=CC=C3)=CC=C2)C)C(O)=O
Compound: Equol 7-O-glucuronide
SMILES: O1[C@@H](OC2=CC=3OC[C@@H](CC3C=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline
SMILES: ClC=1C2=C(NC(=NC2)N)C=CC1Cl
Compound: 8-Tetradecynoic acid
SMILES: OC(=O)CCCCCCC#CCCCCC
Compound: PA(8:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC)(O)(O)=O
Compound: 5-nonacosylresorcinol
SMILES: OC1=CC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1
Compound: 2E,6E,8E-decatrienoic acid
SMILES: OC(=O)\C=C\CC/C=C/C=C/C
Compound: 7-O-Methylstrobopinin
SMILES: O1C(CC(=O)C=2C1=CC(OC)=C(C2O)C)C3=CC=CC=C3
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: 5-tridecynoic acid
SMILES: OC(=O)CCCC#CCCCCCCC
Compound: (E)-8-Tetradecenyl formate
SMILES: O(CCCCCCC/C=C/CCCCC)C=O
Compound: Hydroxynalidixic acid
SMILES: O=C1C2=C(N(CC)C=C1C(O)=O)N=C(C=C2)CO
Compound: Succinylmonocholine
SMILES: O(CC[N+](C)(C)C)C(=O)CCC(O)=O
Compound: 2-(2-Furanyl)-3-piperidinol
SMILES: OC1C(NCCC1)C=2OC=CC2
Compound: 22:2(5Z,9Z)(13Me,17Me,21Me)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCC(CCCC(CCCC(C)C)C)C
Compound: 2,4,6,8-Decatetraenoic acid dehydropiperidide
SMILES: O=C(N1CCCC=C1)/C=C/C=C\C=C\C=C\C
Compound: (5-ethyl-2-hydroxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C=C(CC)C=CC1O)(O)(=O)=O
Compound: PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: 3,6-dihydroxy-4,5-diphenyl-2,3,4,5-tetrahydropyridin-2-one
SMILES: OC1C(C(C2=CC=CC=C2)C(=O)NC1=O)C3=CC=CC=C3
Compound: Methionyl-Asparagine
SMILES: S(CCC(N)C(=O)NC(CC(=O)N)C(O)=O)C
Compound: 15-epi-PGA1
SMILES: O=C1[C@@H]([C@H](C=C1)/C=C/[C@H](O)CCCCC)CCCCCCC(O)=O
Compound: gamma-Eudesmol rhamnoside
SMILES: O(C(C1CC=2C(CC1)(CCCC2C)C)(C)C)C3OC(C(O)C(O)C3O)C
Compound: [4-(3-hydroxybutyl)-2-methoxyphenyl]oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(CCC(O)C)C=C1)(O)(=O)=O
Compound: LacCer(d14:0/18:0)
SMILES: O([C@H]1C(O)C(O)[C@@H](O[C@@H]1CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCC)[C@@H]2O[C@@H]([C@H](O)C(O)C2O)CO
Compound: 3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=CC=CC2)C(O)=O
Compound: 5E-Dodecen-1-ol
SMILES: OCCCC\C=C\CCCCCC
Compound: 6-tridecynoic acid
SMILES: OC(=O)CCCCC#CCCCCCC
Compound: 5-Isopropylbicyclo[3.1.0]hexan-2-one
SMILES: O=C1C2C(C2)(CC1)C(C)C
Compound: 2beta,3beta-Dihydroxy-6-oxo-5alpha-cholan-24-oic Acid
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C1)[H])[H])(C[C@H](O)[C@H](O)C2)C)[H]
Compound: 3,4,5-trihydroxy-6-[4-(4-methyl-3-oxopentyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C(C)C)C=C2)C(O)=O
Compound: 3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)propoxy]oxane-2-carboxylic acid
SMILES: O1C(OCCCC2=CC=C(OC)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 6-(5-ethenyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(O)C=C(C2)C=C)C(O)=O
Compound: 3-hydroxy-2-(3-methoxyphenyl)-7-(sulfinooxy)-3,4-dihydro-2H-1-benzopyran-5-olate
SMILES: S(OC=1C=C2OC(C(O)CC2=C([O-])C1)C3=CC(OC)=CC=C3)(O)=O
Compound: 2-nonenoylglycine
SMILES: O=C(\C=C\CCCCCC)C(N)C(O)=O
Compound: 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid
SMILES: O1C(OCC(CC2=CC=CC=C2)C)C(O)C(O)C(O)C1C(O)=O
Compound: 2-Hepteneoylglycine
SMILES: O=C(C(N)C(O)=O)\C=C\CCCC
Compound: alpha-CEHC glucuronide
SMILES: O1[C@@](CCC2=C1C(=C(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C2C)C)C)(CCC(O)=O)C
Compound: 4-undecenoic acid
SMILES: OC(=O)CC\C=C\CCCCCC
Compound: 6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(O)C=C2)C(O)=O
Compound: 2-hydroxy-3-(sulfooxy)benzoic acid
SMILES: S(OC=1C(O)=C(C=CC1)C(O)=O)(O)(=O)=O
Compound: Antibiotic CJ 15544
SMILES: O1C2C3(C(C=4C(CC3)(CCC4C(C)C)C)CC=C5C2C6(O)C1OCC(O)(C5O)C6=O)C
Compound: 6-(4-ethyl-5-hydroxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC)C=C(C(O)=C2)CC)C(O)C(O)C(O)C1C(O)=O
Compound: 1-hydroxyhexanoylglycine
SMILES: OC(=O)C(NCC(O)=O)CCCC
Compound: (2-aminophenyl)succinate
SMILES: [O-]C(=O)CC(C(=O)[O-])C=1C=CC=CC1N
Compound: 1'-deoxyabscisic acid
SMILES: CC(\C=C\C1C(C)=CC(=O)CC1(C)C)=C\C(O)=O
Compound: 3-(2-aminophenyl)succinyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(=O)[O-])C=4C=CC=CC4N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-(2-aminophenyl)succinyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CC(=O)[O-])C=4C=CC=CC4N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (2-aminobenzyl)malonyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C([O-])=O)CC4=CC=CC=C4N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (E)-2-aminocinnamoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C4=CC=CC=C4N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-oxindole-3-acetate
SMILES: C=1C=CC=C2NC(C(C12)CC([O-])=O)=O
Compound: (2-oxoindol-3-yl)acetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4C(NC=5C=CC=CC54)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: beta-ylangene
SMILES: C1C(C2[C@@]3([C@@H](CC[C@@]2([C@@]3(C1)[H])C)C(C)C)[H])=C
Compound: E7820(1-)
SMILES: C1(=CC(=CC=C1)C#N)S(=O)(=O)[N-]C2=CC=C(C=3C(=CNC23)C#N)C
Compound: beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 12-ketomethymycin
SMILES: C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)N(C)C)C)C)=O)C(C)=O)C
Compound: 12-ketomethymycin N-oxide
SMILES: C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C
Compound: 2-aminobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4N)=O)[O-])[C@@H](O)[C@H]3O
Compound: (5alpha,22S)-22-hydroxycholestan-3beta-ol
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)(CC3)[H])C)[H])[H])(CC[C@@]2([C@@H]([C@H](CCC(C)C)O)C)[H])[H])C
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-fluorobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-bromobenzoate
SMILES: C1(C([O-])=O)=CC=C(Br)C=C1
Compound: 4-iodobenzoate
SMILES: C1(C([O-])=O)=CC=C(I)C=C1
Compound: 3-fluorobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC(=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-fluorobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-bromobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)Br)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-iodobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)I)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-methylbenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-fluorobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4F)=O)[O-])[C@@H](O)[C@H]3O
Compound: 3-fluorobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC(=C4)F)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-fluorobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)F)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-chlorobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Cl)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-bromobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Br)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-methylbenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)C)=O)[O-])[C@@H](O)[C@H]3O
Compound: 4-iodobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)I)=O)[O-])[C@@H](O)[C@H]3O
Compound: cyclohex-1,4-dienecarboxylate
SMILES: C1C=CCC(C([O-])=O)=C1
Compound: cyclohex-2,5-dienecarboxylate
SMILES: C=1CC=CC(C([O-])=O)C1
Compound: cyclohex-1,4-dienecarboxyl-CoA(1-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4CC=CCC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: cyclohex-2,5-dienecarboxyl-CoA(1-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4C=CCC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-methoxybenzoyl-CoA(1-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4C=CC=CC4OC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: cyclohex-1,4-dienecarboxyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CCC=CC4)=O)[O-])[C@@H](O)[C@H]3O
Compound: cyclohex-2,5-dienecarboxyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4C=CCC=C4)=O)[O-])[C@@H](O)[C@H]3O
Compound: 2-methoxybenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)OC)=O)[O-])[C@@H](O)[C@H]3O
Compound: 3-hydroxybenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC(=CC=C4)O)=O)[O-])[C@@H](O)[C@H]3O
Compound: 6alpha-hydroxytyphasterol
SMILES: [C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C
Compound: 3-dehydro-6alpha-hydroxyteasterone
SMILES: [C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(CC(CC[C@@]43C)=O)[H])O)([C@@]2(CC1)[H])[H])[H])C
Compound: 4-aminobenzoyl-CoA(1-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-aminobenzoyl-AMP(1-)
SMILES: C1(C(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-])=CC=C(C=C1)N
Compound: 6alpha-hydroxyteasterone
SMILES: [C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C
Compound: 2-chlorobenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4Cl)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-chlorobenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4Cl)=O)[O-])[C@@H](O)[C@H]3O
Compound: 2-methylbenzoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-methylbenzoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)C)=O)[O-])[C@@H](O)[C@H]3O
Compound: Aspongamide A
SMILES: O1[C@@]2(NC(=O)C)[C@@H](NC(=O)C)[C@@H](C=3C([C@]2(OC4=C1C=C(C=C4)CCNC(=O)C)[H])=CC(O)=C(O)C3)C5=CC(O)=C(O)C=C5
Compound: Isophthalaldehyde/tris(2-aminoethyl)amine cage
SMILES: N12CCN=CC3=CC(C=NCCN(CCN=CC=4C=C(C=NCC1)C=CC4)CCN=CC=5C=C(C=NCC2)C=CC5)=CC=C3
Compound: 5-(4-Fluorophenyl)-2-(1-methylethyl)-1-(3-oxopropyl)-N,4-diphenyl-1H-pyrrole-3-carboxamide
SMILES: FC1=CC=C(C=2N(C(C(C)C)=C(C2C3=CC=CC=C3)C(=O)NC4=CC=CC=C4)CCC=O)C=C1
Compound: 5-Methoxypodophyllotoxin
SMILES: O1C[C@]2([C@@]([C@@H](C=3C([C@@H]2O)=C(OC)C=4OCOC4C3)C5=CC(OC)=C(OC)C(OC)=C5)(C1=O)[H])[H]
Compound: Ethyl 5-(1-piperazinyl)-2-thiophenecarboxylate
SMILES: S1C(N2CCNCC2)=CC=C1C(OCC)=O
Compound: Ceratodictyol A
SMILES: O(CCC\C=C\C(=O)CCCCCCCCCC)C[C@@H](O)CO
Compound: sulfoalkylresorcinol
SMILES: S(O[C@H](CCCCCCCCCCCC1=CC(O)=CC(O)=C1)CCCCC)(O)(=O)=O
Compound: Clometherone
SMILES: Cl[C@H]1C[C@]2([C@]3([C@@]([C@H]([C@@H](C3)C)C(=O)C)(CC[C@@]2([C@@]4(C1=CC(=O)CC4)C)[H])C)[H])[H]
Compound: 1-(6-Iodohexyl)-1H-indole
SMILES: ICCCCCCN1C=2C(C=C1)=CC=CC2
Compound: 3-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl cyclopropanecarboxylate
SMILES: O(C(=O)C1CC1)CCC(O/N=C/C=2C=3N=CC=CC3C=CC2)C
Compound: 4-[5-(Difluoromethyl)-2-pyridinyl]morpholine
SMILES: FC(F)C=1C=CC(N2CCOCC2)=NC1
Compound: carolacton
SMILES: O1[C@@H]([C@H](CCC[C@H](C=C[C@@H](O)[C@@H](O)C1=O)C)C)/C(=C/[C@H](C(=O)[C@@H]([C@H](OC)CC(O)=O)C)C)/C
Compound: 4-(4-Amino-3-fluorophenoxy)-N-methyl-2-pyridinecarboxamide
SMILES: FC=1C=C(OC2=CC(=NC=C2)C(=O)NC)C=CC1N
Compound: (E)-Triisopropyl[(7-phenylhept-4-en-1-yl)oxy]silane
SMILES: [Si](OCCC/C=C/CCC1=CC=CC=C1)(C(C)C)(C(C)C)C(C)C
Compound: 6,8,10-Trimethylbenzo[4,5]cyclohepta[1,2-b]indole-9,11-diol
SMILES: OC=1C(=C2C(=CC3=C(NC=4C3=CC=CC4)C(=C2)C)C(=O)C1C)C
Compound: 3-{2-[2-(2-Azidoethoxy)ethoxy]ethoxy}propanoic acid
SMILES: O(CCOCCC(O)=O)CCOCCN=[N+]=[N-]
Compound: Triptycene
SMILES: C12C=3C(C(C=4C1=CC=CC4)C=5C2=CC=CC5)=CC=CC3
Compound: Napyradiomycin A1
SMILES: Cl[C@@]12[C@](OC([C@H](Cl)C1)(C)C)(C/C=C(/CCC=C(C)C)\C)C(=O)C3=C(C2=O)C(O)=CC(O)=C3
Compound: Methyl 4-amino-3-iodobenzoate
SMILES: IC1=C(N)C=CC(=C1)C(OC)=O
Compound: 3-(2,6-Dibutyl-3-fluoro-4-methylbenzyl)-1-benzofuran
SMILES: FC1=C(C(=C(CCCC)C=C1C)CC=2C=3C(OC2)=CC=CC3)CCCC
Compound: (2S,3S)-4-Methoxy-3-[(Z)-octyl-ONN-azoxy]-2-butanol
SMILES: O[C@H]([C@@H](/N=[N+](\[O-])/CCCCCCCC)COC)C
Compound: Ocaperidone
SMILES: FC1=CC=2ON=C(C3CCN(CC3)CCC4=C(N=C5N(C4=O)C=CC=C5C)C)C2C=C1
Compound: Rifalazil
SMILES: O([C@H]1[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C)C=CC=C(C(=O)NC2=C3OC4=CC(N5CCN(CC5)CC(C)C)=CC(=O)C4=NC3=C6C7=C(O)[C@@](OC=C[C@H](OC)[C@H]1C)(OC7=C(C(O)=C6C2=O)C)C)C)C)C)C(=O)C
Compound: Exo2
SMILES: S1C2=C(CCCC2)C=3C1=NC=NC3N/N=C/C4=CC(OC)=C(O)C=C4
Compound: gymnastatin N
SMILES: OC(=O)C(NC(=O)\C=C\C(=C\[C@@H](CCCCCC)C)\C)CC1=CC=C(O)C=C1
Compound: lobophytone A
SMILES: O1[C@]2([C@@](O)(C[C@@H](O)C=3[C@@]([C@]4(C([C@H](C3C)C(OC)=O)CC(=O)[C@H](C(C)C)CC(=O)[C@@H](CCC[C@@H](CC4=O)C)C)[H])(C=C(CC[C@]1([C@](O)(CC2)C)[H])C)[H])C)[H]
Compound: 1,1-dimethylhydrazine
SMILES: CN(C)N
Compound: 3-Propyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILES: S1C2=C(OCC(N=C2N)CCC)C=C1
Compound: 1-O-[4-(1H-Indol-3-yl)butanoyl]-D-glucopyranose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(=O)CCCC=2C=3C(NC2)=CC=CC3)CO
Compound: 1,1,1-Trifluoro-2-(pentafluorophenyl)-4-penten-2-ol
SMILES: FC(F)(F)C(O)(C1=C(F)C(F)=C(F)C(F)=C1F)CC=C
Compound: maremycin A
SMILES: S(C[C@@H]1NC(=O)[C@@](NC1=O)([C@H]([C@]2(O)C=3C(N(C2=O)C)=CC=CC3)C)[H])C
Compound: 2,6-Diamino-4-hexenoic acid
SMILES: OC(=O)C(N)CC=CCN
Compound: Punctaporonin B
SMILES: O[C@]12C(C[C@@]1(C(CO)=CC=C[C@@](O)(CC2)C)[H])(C)C
Compound: Methyl 13-oxotetradecanoate
SMILES: O(C(=O)CCCCCCCCCCCC(=O)C)C
Compound: 1-[2-Bromo-1-(trifluoromethoxy)ethyl]-4-(2-methyl-2-propanyl)benzene
SMILES: BrCC(OC(F)(F)F)C1=CC=C(C(C)(C)C)C=C1
Compound: 1-Hydroxy-2-[(1Z)-4-methyl-1,3-pentadien-1-yl]-9,10-anthraquinone
SMILES: OC=1C2=C(C(=O)C=3C(C2=O)=CC=CC3)C=CC1/C=C\C=C(C)C
Compound: CYM5442
SMILES: O1N=C(N=C1C2=CC(OCC)=C(OCC)C=C2)C3=C4CCC(NCCO)C4=CC=C3
Compound: Methyl (2E)-3-[6-(benzyloxy)-2-naphthyl]acrylate
SMILES: O(C1=CC2=C(C=C(C=C2)/C=C/C(OC)=O)C=C1)CC3=CC=CC=C3
Compound: prifelone
SMILES: S1C(C(=O)C2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=CC=C1
Compound: 4,4'-[(2-Methyl-1,3-phenylene)di-2,1-ethynediyl]dipyridine
SMILES: N1=CC=C(C#CC2=C(C(=CC=C2)C#CC3=CC=NC=C3)C)C=C1
Compound: (E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILES: O1C(\C(=C\C(CC(O)=O)C)\C)=CC(OC)=C(C1=O)C
Compound: 5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one
SMILES: OC=1C=2C3=C(C=CC2C4=CC=CC=C4)C(=O)C=CC3=CC1O
Compound: 3-(2,6-Dibutylbenzyl)-5-phenyl-1-benzofuran
SMILES: O1C2=C(C(CC3=C(CCCC)C=CC=C3CCCC)=C1)C=C(C=C2)C4=CC=CC=C4
Compound: Bonducellpin D
SMILES: O1[C@@]2([C@@]3([C@@]([C@@]4([C@](O)(C(CC[C@@H]4O)(C)C)[C@H]2OC(=O)C)C)(CC=5OC=CC5[C@]3(C1=O)[H])[H])[H])[H]
Compound: 2-Acetylcycloheptanone
SMILES: O=C1C(CCCCC1)C(=O)C
Compound: 2-Phenyl-N-[2-(1-pyrrolidinyl)ethyl]-4-quinolinamine
SMILES: N1(CCCC1)CCNC=2C=3C(N=C(C2)C4=CC=CC=C4)=CC=CC3
Compound: Ethyl 2-(allylsulfanyl)-2-(2-methylphenyl)-4-pentenoate
SMILES: S(C(C=1C(=CC=CC1)C)(CC=C)C(OCC)=O)CC=C
Compound: 1,2,3,4-tetrachlorobenzene
SMILES: Clc1ccc(Cl)c(Cl)c1Cl
Compound: 2-(7-Oxo-7-phenylheptyl)-1H-isoindole-1,3(2H)-dione
SMILES: O=C1N(CCCCCCC(=O)C2=CC=CC=C2)C(=O)C=3C1=CC=CC3
Compound: curine
SMILES: O1C2=C3[C@](N(CCC3=CC(OC)=C2O)C)(CC4=CC(OC=5C=C6[C@](N(CCC6=CC5OC)C)(CC7=CC=C1C=C7)[H])=C(O)C=C4)[H]
Compound: A 21101-IL
SMILES: S1SC23N(C4C(C2)=COC=CC4O)C(=O)C15N(C6C(C5)=COC=CC6OC(=O)C)C3=O
Compound: 5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
SMILES: O1C(=O)C(CC2=CC=C(C=C2)C=C)(CC3=CC=CC=C3)C(OC1(C)C)=O
Compound: sesterstatin 7
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C(CCC4)(C)C)[H])C)(C1)[H])C)(C[C@H](OC(=O)C)C5=C2C(OC5)=O)[H])C
Compound: clathridimine
SMILES: O1C=2C=C(CC=3N=C(N(C3)C)/N=C/4\N=C(N(C4=O)C)N)C=CC2OC1
Compound: dictyol J
SMILES: ClC([C@@H](O)CC[C@H]([C@]1([C@@H](O)[C@]2([C@@](CC=C2C)(C(CC1)=C)[H])[H])[H])C)(C)C
Compound: 8-Nitroguanine
SMILES: O=C1NC(=NC=2N=C(NC21)[N+]([O-])=O)N
Compound: trichodermamide A
SMILES: O1N=C(C[C@@]2(O)[C@@]1([C@H](O)C=C[C@H]2O)[H])C(=O)NC3=CC4=C(OC3=O)C(OC)=C(OC)C=C4
Compound: palovarotene
SMILES: CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\C=C\C1=CC=C(C=C1)C(O)=O)=C2
Compound: Naamine G
SMILES: O(C1=CC(CC=2N(C(=NC2CC3=CC=C(OC)C=C3)N)C)=CC(OC)=C1O)C
Compound: Ardisinone A
SMILES: O(C=1C(CCCCCCCCCCC(=O)C2=C(O)C=C(O)C=C2O)=C(O)C=CC1)C(=O)C
Compound: Tofimilast
SMILES: S1C(C=2N3C(=NN2)C=4N(N=C(C4CC3)CC)C5CCCC5)=CC=C1
Compound: Homoplantaginin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO
Compound: Cyrmenin B1
SMILES: O=C(NC(C(=O)N/C(/C(OC)=O)=C\OC)=C)\C(=C\C=C/CCCCCCC)\C
Compound: 5,8,11-Trioxododecanoic acid
SMILES: O=C(CCC(=O)CCC(=O)C)CCCC(O)=O
Compound: 3-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl 10-undecenoate
SMILES: O(C(=O)CCCCCCCCC=C)CCC(O/N=C/C=1C=2N=CC=CC2C=CC1)C
Compound: Belnacasan
SMILES: ClC=1C=C(C(=O)N[C@@H](C(C)(C)C)C(=O)N2[C@@H](CCC2)C(=O)N[C@@H]3[C@@H](OC(=O)C3)OCC)C=CC1N
Compound: 2,4,6-tri-4-pyridyl-1,3,5-triazine
SMILES: N1=C(N=C(N=C1C2=CC=NC=C2)C3=CC=NC=C3)C4=CC=NC=C4
Compound: Cormethasone acetate
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)C)(C[C@@H]1O)C)[H])(CC(F)(F)C=4[C@]2(C)C=CC(=O)C4)[H]
Compound: Myxopyronin B
SMILES: O1C([C@@H](CC/C=C/NC(OC)=O)C)=CC(O)=C(C1=O)C(=O)/C(=C/C=C(/CCCC)\C)/C
Compound: (2-Pentadecyl-1,3-dioxolan-2-yl)acetic acid
SMILES: O1C(OCC1)(CCCCCCCCCCCCCCC)CC(O)=O
Compound: 2-{4-[(Z)-2-Chloro-1,2-diphenylvinyl]phenoxy}-N-ethylethanamine
SMILES: Cl/C(=C(\C1=CC=C(OCCNCC)C=C1)/C2=CC=CC=C2)/C3=CC=CC=C3
Compound: N2,N6-Diacetyl-N-{4-[hydroxy(phenyl)methyl]phenyl}lysinamide
SMILES: O=C(NC1=CC=C(C(O)C2=CC=CC=C2)C=C1)C(NC(=O)C)CCCCNC(=O)C
Compound: (1-Phenyl-1H-pyrazol-4-yl)boronic acid
SMILES: OB(O)C1=CN(N=C1)C2=CC=CC=C2
Compound: Dibenzyl 1-phenyl-2-propanyl phosphate
SMILES: P(OC(CC1=CC=CC=C1)C)(OCC2=CC=CC=C2)(OCC3=CC=CC=C3)=O
Compound: 8-Hydroxy-1,16-hexadecanediyl bis(thiocyanate)
SMILES: S(CCCCCCCC(O)CCCCCCCCSC#N)C#N
Compound: 2,3-Diamino-2,3-bis(hydroxymethyl)-1,4-butanediol
SMILES: OCC(N)(C(N)(CO)CO)CO
Compound: N-Acetylleucylleucylleucylleucylleucyltyrosinamide
SMILES: O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C
Compound: N-Benzyl-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES: O1N=C(CC1C(=O)NCC2=CC=CC=C2)C3=C(OC)C=CC(OC)=C3
Compound: (3R)-5-Oxotetrahydro-3-furanyl beta-D-glucopyranoside
SMILES: O1[C@@H](O[C@@H]2CC(OC2)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: N,N-Dibenzyl-5-phenyl-1-pentanamine
SMILES: N(CCCCCC1=CC=CC=C1)(CC2=CC=CC=C2)CC3=CC=CC=C3
Compound: 1-Isopropyl-4-[(3E)-6-methyl-3-hepten-1-yl]benzene
SMILES: C(C/C=C/CCC1=CC=C(C(C)C)C=C1)(C)C
Compound: Indiplon
SMILES: S1C(C(=O)C2=C3N(N=C2)C(C4=CC(N(C)C(=O)C)=CC=C4)=CC=N3)=CC=C1
Compound: Ethyl piperazinoacetate
SMILES: O(C(=O)CN1CCNCC1)CC
Compound: 1,6-Di-O-acetyl-2,5-bis-O-(2-isocyano-3-methyl-2-butenoyl)-D-mannitol
SMILES: O[C@@H]([C@H](O)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C
Compound: Acarviosin
SMILES: O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C
Compound: Amicycline
SMILES: O[C@@]12[C@@](C[C@]3(C(C1=O)=C(O)C4=C(C3)C=CC(N)=C4O)[H])([C@H](N(C)C)C(=O)C(=C2O)C(=O)N)[H]
Compound: Thiophene-2
SMILES: S1C2=C(CCCCC2)C(=C1NC(=O)C3=C(F)C(F)=C(F)C(F)=C3F)C(OC)=O
Compound: 4-Methoxybenzenesulfonohydrazide
SMILES: S(=O)(=O)(NN)C1=CC=C(OC)C=C1
Compound: 1,2,3-tribromopropane
SMILES: BrCC(Br)CBr
Compound: 5'-O-{[2-(1H-Indol-3-yl)ethyl]carbamoyl}guanosine
SMILES: O1[C@@H](N2C=3N=C(NC(=O)C3N=C2)N)[C@H](O)[C@H](O)[C@H]1COC(=O)NCCC=4C=5C(NC4)=CC=CC5
Compound: Naveglitazar
SMILES: O(CCCOC1=CC=C(OC2=CC=CC=C2)C=C1)C3=CC=C(C[C@H](OC)C(O)=O)C=C3
Compound: tert-Butyl(hexyloxy)diphenylsilane
SMILES: [Si](OCCCCCC)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: 1,3,5-tri(4-aminophenyl)benzene
SMILES: NC1=CC=C(C2=CC(=CC(=C2)C3=CC=C(N)C=C3)C4=CC=C(N)C=C4)C=C1
Compound: 2-(p-hydroxybenzyl)prodigiosin
SMILES: O(C=1C(N=C(C=2NC(CC3=CC=C(O)C=C3)=CC2)C1)=CC=4NC(=C(CCCCC)C4)C)C
Compound: NSC 244302
SMILES: P(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: TX1-85-1
SMILES: O=C(N1CCN(C2CCC(N3N=C(C=4C3=NC=NC4N)C5=CC(NC(=O)C=C)=C(OC6=CC=CC=C6)C=C5)CC2)CC1)C
Compound: Triphenethylsilane
SMILES: [SiH](CCC1=CC=CC=C1)(CCC2=CC=CC=C2)CCC3=CC=CC=C3
Compound: Methyl 2-[1-(2-methyl-1H-indol-3-yl)-2-naphthyl]hydrazinecarboxylate
SMILES: O(C(=O)NNC1=C(C=2C=3C(NC2C)=CC=CC3)C=4C(C=C1)=CC=CC4)C
Compound: 3-(2-Fluoropropyl)thiophene
SMILES: S1C=C(CC(F)C)C=C1
Compound: Fmoc-D-Leu-OH
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)N[C@H](CC(C)C)C(O)=O
Compound: thallusin
SMILES: O1[C@@]2([C@]([C@]3([C@@](C(CCC3)(C)C)(CC2)[H])C)(CC(=C1C(O)=O)C4=C(N=C(C=C4)C(O)=O)C(O)=O)[H])C
Compound: Seletracetam
SMILES: FC(F)=C[C@H]1CN([C@@H](CC)C(=O)N)C(=O)C1
Compound: 9-(Methylsulfanyl)-2-oxononanoate
SMILES: S(CCCCCCCC(=O)C([O-])=O)C
Compound: cadiolide B
SMILES: BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O
Compound: 2-[4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-1,3-benzoxazole
SMILES: O1CC(COB1C2=CC=C(C=C2)C=3OC=4C(N3)=CC=CC4)(C)C
Compound: rac 8-Prenylnaringenin
SMILES: O1C(CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=CC=C(O)C=C3
Compound: Estriol tripropionate
SMILES: O([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(OC(=O)CC)C=C4)[H])[H])(C[C@H]1OC(=O)CC)[H])C)C(=O)CC
Compound: 3-Bromo-4-tridecanone
SMILES: BrC(C(=O)CCCCCCCCC)CC
Compound: 3-(2-Fluorophenyl)-N,N-dimethyl-7-quinolinamine
SMILES: FC=1C(C=2C=C3C(=NC2)C=C(N(C)C)C=C3)=CC=CC1
Compound: Desformylflustrabromine
SMILES: BrC1=CC=2NC(C(C)(C)C=C)=C(C2C=C1)CCNC
Compound: tcmdc-123507
SMILES: N1C(=NC=2C1=CC=CC2)C3=NC(C=4NC=5C(N4)=CC=CC5)=CC=C3
Compound: santacruzamate A
SMILES: O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O
Compound: N-(2,2-Difluoroethyl)benzamide
SMILES: FC(F)CNC(=O)C1=CC=CC=C1
Compound: integracin D
SMILES: S(OC1=CC(CCCCCCC[C@@H](OC(=O)C2=C(CCCCCCC[C@@H](OC(=O)C)CCC)C=C(O)C=C2O)CCC)=CC(O)=C1)(O)(=O)=O
Compound: (+)-Daphmanidin E
SMILES: O[C@H]1[C@@]23C(=NC[C@H]2C)[C@@]45[C@]([C@@]1(CCC6=C4C(=C(C5)C(OC)=O)CC6)[H])(CC3)COC(=O)C
Compound: 2-Chloro-4-(3-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
SMILES: ClC1=NC2=C(CCCC2)C(=C1C#N)C=3C=CC=NC3
Compound: 3-(2,6-Dibutylbenzyl)-6-methyl-1-[(4-methylphenyl)sulfonyl]-1H-indole
SMILES: S(=O)(=O)(N1C2=C(C(CC3=C(CCCC)C=CC=C3CCCC)=C1)C=CC(=C2)C)C4=CC=C(C=C4)C
Compound: 1-Isopropyl-3-(3-pyridinylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES: N1(N=C(C=2C1=NC=NC2N)C#CC=3C=CC=NC3)C(C)C
Compound: 4-(Difluoromethyl)dibenzo[b,d]furan
SMILES: FC(F)C=1C=2OC=3C(C2C=CC1)=CC=CC3
Compound: 4-Oxo-3-tridecanyl 4-methylbenzenesulfonate
SMILES: S(OC(C(=O)CCCCCCCCC)CC)(=O)(=O)C1=CC=C(C=C1)C
Compound: 3-{2-[(1-Mesitylethyl)sulfanyl]-2-oxoethyl}-5-methylhexanoic acid
SMILES: S(C(=O)CC(CC(C)C)CC(O)=O)C(C1=C(C=C(C=C1C)C)C)C
Compound: N-[(Dihydroxyboryl)methyl]tyrosinamide
SMILES: O=C(NCB(O)O)[C@@H](N)CC1=CC=C(O)C=C1
Compound: 3-(6-{Methyl[4-(trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide
SMILES: FC(F)(F)OC1=CC=C(N(C2=NC=NC(C3=CC(=CC=C3)C(=O)N)=C2)C)C=C1
Compound: 3-(2-Butyl-6-fluorobenzyl)-1-benzofuran
SMILES: FC=1C(=C(CCCC)C=CC1)CC=2C=3C(OC2)=CC=CC3
Compound: OICR-0547
SMILES: FC(F)(F)C=1C(C(=O)NC2=C(N3CCOCC3)C=CC(C=4C=C(CN5CCOCC5)C=CC4)=C2)=CNC(=O)C1
Compound: 2-Chlorobenzylidenemalononitrile
SMILES: ClC=1C(=CC=CC1)C=C(C#N)C#N
Compound: O-methylthalibrine
SMILES: O(C=1C=C2[C@@H](N(CCC2=CC1OC)C)CC3=CC(OC4=CC=C(C[C@@H]5N(CCC=6C5=CC(OC)=C(OC)C6)C)C=C4)=C(OC)C=C3)C
Compound: Phenyl{2-[3-(trifluoromethyl)phenyl]ethyl}silane
SMILES: [SiH2](CCC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2
Compound: aphagranol A
SMILES: O1[C@@]2([C@]([C@@]3([C@]4([C@@](C(=O)C[C@]13[H])(C(O[C@@]4(CO)C)=O)[H])[H])C)(C([C@]5(O)[C@@]([C@H]2OC(=O)[C@H](O)[C@@H](CC)C)([C@@H](CC5=O)C=6C=COC6)C)=C)[H])[H]
Compound: bucromarone
SMILES: O(CCCN(CCCC)CCCC)C1=C(C=C(C=C1C)C(=O)C=2OC=3C(C(=O)C2)=CC=CC3)C
Compound: 3-[Benzyl(methyl)amino]-1-(2-thienyl)-1-propanol
SMILES: S1C(C(O)CCN(CC2=CC=CC=C2)C)=CC=C1
Compound: 2-[Hydroxy(2-naphthyl)methyl]-N-(3-methoxyphenyl)-N-methylhexanamide
SMILES: OC(C(CCCC)C(=O)N(C1=CC(OC)=CC=C1)C)C2=CC=3C(C=C2)=CC=CC3
Compound: 3-Nitrobenzyl 3-oxooctadecanoate
SMILES: O=C(CCCCCCCCCCCCCCC)CC(OCC1=CC([N+]([O-])=O)=CC=C1)=O
Compound: (+)-Rubriflordilactone A
SMILES: O1[C@]2([C@]3(OC(=O)C2)[C@](C1(C)C)(CCC=4C(C3)=CC=5O[C@@]([C@H]([C@@]6(C5C4CC6)[H])C)([C@]7(OC(=O)C(=C7)C)[H])[H])[H])[H]
Compound: (+)-Xyolide
SMILES: O1[C@H](CCCCCCC)[C@@H](O)[C@@H](O)C=C[C@@H](OC(=O)CCC(O)=O)CCC1=O
Compound: 4-(Difluoromethyl)biphenyl
SMILES: FC(F)C1=CC=C(C2=CC=CC=C2)C=C1
Compound: Evacetrapib
SMILES: FC(F)(F)C1=CC(CN([C@H]2CCCN(CC3CCC(CC3)C(O)=O)C=4C2=CC(=CC4C)C)C5=NN(N=N5)C)=CC(=C1)C(F)(F)F
Compound: 2,8-Dihydroxy-4-isopropyl-3-methoxy-6-methyl-1-naphthaldehyde
SMILES: O(C1=C(C(C)C)C2=C(C(=C1O)C=O)C(O)=CC(=C2)C)C
Compound: bengamide E
SMILES: O([C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N[C@H]1CCCCNC1=O)C
Compound: dazopride
SMILES: ClC=1C=C(C(=O)NC2CN(N(C2)CC)CC)C(OC)=CC1N
Compound: (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid
SMILES: O=C(N[C@@H](CC(C)C)CC(O)=O)C[C@@H](N)C
Compound: 10-Phenyl-1-decanol
SMILES: OCCCCCCCCCCC1=CC=CC=C1
Compound: jorunnamycin A
SMILES: OC[C@@H]1N2[C@]([C@@]3(N([C@]([C@@H]2C#N)(CC4=C3C(=O)C(OC)=C(C4=O)C)[H])C)[H])(CC5=C1C(=O)C(OC)=C(C5=O)C)[H]
Compound: brevione F
SMILES: O1[C@@]2([C@]3([C@@]([C@@]4([C@@](CC3)(C(=CC(=O)C=C4)C)[H])C)([C@@H](O)C=C2C)[H])C)CC5=C1C(=C(OC5=O)C)C
Compound: 3-(2,6-Dibutylbenzyl)-1-[(4-methylphenyl)sulfonyl]-1H-indole
SMILES: S(=O)(=O)(N1C=2C(C(CC3=C(CCCC)C=CC=C3CCCC)=C1)=CC=CC2)C4=CC=C(C=C4)C
Compound: 3-Hydroxy-3-methyl-1,2-butanediyl dioctanoate
SMILES: O(C(C(O)(C)C)COC(=O)CCCCCCC)C(=O)CCCCCCC
Compound: 10-Bromo-1-decanol
SMILES: BrCCCCCCCCCCO
Compound: 3,3',4',5-tetrachlorosalicylanilide
SMILES: Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
Compound: 1-(3-((2',4'-Dimethyl-[4,5'-bithiazol]-2-yl)amino)phenyl)ethanone
SMILES: S1C(C=2N=C(SC2)NC=3C=C(C=CC3)C(=O)C)=C(N=C1C)C
Compound: N-sec-Butyl-6-methoxythieno[2,3-b]quinoline-2-carboxamide
SMILES: S1C(C(=O)NC(CC)C)=CC2=C1N=C3C(=C2)C=C(OC)C=C3
Compound: Retosiban
SMILES: O=C1N([C@]([C@H](CC)C)(C(=O)N[C@@]1(C2CC=3C(C2)=CC=CC3)[H])[H])[C@@H](C(=O)N4CCOCC4)C=5N=C(OC5)C
Compound: 2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
SMILES: FC(F)(F)C(=O)N1CCC=2C(C1)=CC=CC2
Compound: 8-(Mesitylthio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
SMILES: S(C=1N(CCCC#C)C2=NC=NC(N)=C2N1)C3=C(C=C(C=C3C)C)C
Compound: Diethyl 2-(isobutylamino)-3,4-thiophenedicarboxylate
SMILES: S1C(NCC(C)C)=C(C(=C1)C(OCC)=O)C(OCC)=O
Compound: Ethyl (2E)-8-hydroxy-2-nonenoate
SMILES: OC(CCCC/C=C/C(OCC)=O)C
Compound: disobutamide
SMILES: ClC=1C(C(CCN2CCCCC2)(CCN(C(C)C)C(C)C)C(=O)N)=CC=CC1
Compound: 2-{[(E)-(8-Quinolinylmethylene)amino]oxy}butyl methanesulfonate
SMILES: S(OCC(O/N=C/C=1C=2N=CC=CC2C=CC1)CC)(=O)(=O)C
Compound: 2-(2-Bromophenyl)-1-phenyl-2-propanol
SMILES: BrC=1C(C(O)(CC2=CC=CC=C2)C)=CC=CC1
Compound: pyrinadine A
SMILES: O=[N+](NCCCCCCCCCC/C=C\CCC=1C=CC=NC1)CCCCCCCCCC/C=C\CCC=2C=CC=NC2
Compound: Gomisin H
SMILES: O[C@@]1([C@H](CC=2C(C=3C(C1)=CC(OC)=C(OC)C3OC)=C(O)C(OC)=C(OC)C2)C)C
Compound: Diethyl diallylmalonate
SMILES: O(C(=O)C(CC=C)(CC=C)C(OCC)=O)CC
Compound: N-[(1E,3S)-5-Phenyl-1-(phenylsulfonyl)-1-penten-3-yl]prolinamide
SMILES: S(=O)(=O)(\C=C\[C@@H](NC(=O)C1NCCC1)CCC2=CC=CC=C2)C3=CC=CC=C3
Compound: (5S)-5-(7-Hydroxy-6-methyloctyl)-2(5H)-furanone
SMILES: OC(C(CCCCC[C@@H]1OC(=O)C=C1)C)C
Compound: omecamtiv mecarbil
SMILES: FC1=C(CN2CCN(CC2)C(OC)=O)C=CC=C1NC(=O)NC=3C=CC(=NC3)C
Compound: Eicosanyl caffeate
SMILES: O(CCCCCCCCCCCCCCCCCCCC)C(=O)/C=C/C1=CC(O)=C(O)C=C1
Compound: 1-[4-(Difluoromethyl)phenyl]ethanone
SMILES: FC(F)C1=CC=C(C=C1)C(=O)C
Compound: 2-(4-Boc-piperazino)-2-phenylacetic acid
SMILES: O(C(=O)N1CCN(CC1)C(C2=CC=CC=C2)C(O)=O)C(C)(C)C
Compound: 1,1,2,2,3,3,4,4,5,5-Decamethyl-1,5-bis((methylthio)methyl)pentasilane
SMILES: S(C[Si]([Si]([Si]([Si]([Si](CSC)(C)C)(C)C)(C)C)(C)C)(C)C)C
Compound: 3,5-dihydroxydecanoic acid
SMILES: OC(CCCCC)CC(O)CC(O)=O
Compound: (2-Fluoro-6-isopropoxy-3-pyridinyl)boronic acid
SMILES: FC=1N=C(OC(C)C)C=CC1B(O)O
Compound: (2R)-2-Amino-4-[4-(heptyloxy)phenyl]-2-methyl-1-butanol
SMILES: OC[C@](N)(CCC1=CC=C(OCCCCCCC)C=C1)C
Compound: Methomidate
SMILES: O(C(=O)C=1N(C(C2=CC=CC=C2)C)C=NC1)C
Compound: Tri-2,5-cyclohexadien-1-ylsilane
SMILES: [SiH](C1C=CCC=C1)(C2C=CCC=C2)C3C=CCC=C3
Compound: Methyl (3E)-4-(2-thienyl)-3-butenoate
SMILES: S1C(\C=C\CC(OC)=O)=CC=C1
Compound: N,N'-Bis(1-pyrenylmethyl)isophthalamide
SMILES: O=C(NCC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=C1)C5=CC(C(=O)NCC6=C7C=8C=9C(C=C7)=CC=CC9C=CC8C=C6)=CC=C5
Compound: 3-Allyl-1-benzoyl-3-fluoro-2-pyrrolidinone
SMILES: FC1(CCN(C1=O)C(=O)C2=CC=CC=C2)CC=C
Compound: 3-(2-((Tributylstannyl)methoxy)phenyl)propan-1-ol
SMILES: [Sn](CCCC)(CCCC)(CCCC)COC=1C(CCCO)=CC=CC1
Compound: asperdiazapinone A
SMILES: O=C1NC=2C(C(=O)N3[C@@]4(NC5=C([C@@]4(C[C@]31[H])C(C)(C)C=C)C=CC(OC)=C5)[H])=CC=CC2
Compound: junceellonoid D
SMILES: Cl[C@@H]1[C@]2(OC(=O)[C@@H]([C@@]32O[C@@]([C@@H](O)[C@H](O)[C@@]4([C@@]([C@H]3OC(=O)C)(C(CC[C@@H]4OC(=O)C)=C)[H])C)(C1=C)[H])C)[H]
Compound: Sergliflozin etabonate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(CC3=CC=C(OC)C=C3)=CC=CC2)COC(OCC)=O
Compound: N-(4-Chloro-3-cyanophenyl)-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
SMILES: ClC1=C(C=C(NC(=O)C(=O)NCCC2=CC=C(OC)C=C2)C=C1)C#N
Compound: kopsiyunnanine-I
SMILES: O=C1N2C=3[C@@]4([C@]5(N(CC4)C[C@H]([C@](C5)(C3C=C1C(OCC)=O)[H])CC)[H])C=6C2=CC=CC6
Compound: 2-(1,5-Diphenyl-3-pentanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES: O1C(C(OB1C(CCC2=CC=CC=C2)CCC3=CC=CC=C3)(C)C)(C)C
Compound: Dibenzyl 2-vinyl-1,1-cyclopropanedicarboxylate
SMILES: O(C(=O)C1(C(C1)C=C)C(OCC2=CC=CC=C2)=O)CC3=CC=CC=C3
Compound: Zanoterone
SMILES: S(=O)(=O)(N1N=C2C[C@]3([C@@]([C@@]4([C@]([C@]5([C@](CC4)([C@@](O)(CC5)C#C)C)[H])(CC3)[H])[H])(CC2=C1)C)[H])C
Compound: minocromil
SMILES: O1C=2C(CCC)=C3N=C(C=C(NC)C3=CC2C(=O)C=C1C(O)=O)C(O)=O
Compound: R-Cy-MOP
SMILES: P(C1CCCCC1)(C2CCCCC2)C3=C(C=4C(C=C3)=CC=CC4)C=5C=6C(C=CC5OC)=CC=CC6
Compound: ((2,2-Dimethyl-3-vinyl-2H-chromen-7-yl)oxy)triisopropylsilane
SMILES: [Si](OC1=CC=2OC(C(=CC2C=C1)C=C)(C)C)(C(C)C)(C(C)C)C(C)C
Compound: [5]Cycloparaphenylene
SMILES: C12=C3C=CC(=C4C=CC(=C5C=CC(=C6C=CC(=C(C=C1)C=C2)C=C6)C=C5)C=C4)C=C3
Compound: Mps1-IN-2
SMILES: OC1CCN(CC1)C2=CC(OCC)=C(NC=3N=C4N(C5CCCC5)CCC(=O)N(C4=CN3)C)C=C2
Compound: 1-(Difluoromethyl)naphthalene
SMILES: FC(F)C=1C=2C(C=CC1)=CC=CC2
Compound: (4xi)-1,4-Anhydro-6-O-palmitoyl-D-xylo-hexitol
SMILES: O1C([C@H](O)[C@@H](O)C1)[C@H](O)COC(=O)CCCCCCCCCCCCCCC
Compound: (1E)-N-(2,6-Diisopropylphenyl)-1-cyclododecene-1-carboxamide
SMILES: O=C(NC1=C(C(C)C)C=CC=C1C(C)C)C=2CCCCCCCCCCC2
Compound: 2,2-Propanediyldi-4,1-phenylene disulfurofluoridate
SMILES: S(F)(OC1=CC=C(C(C2=CC=C(OS(F)(=O)=O)C=C2)(C)C)C=C1)(=O)=O
Compound: 6,7-Dihydro-3H-purine-2,6-diamine
SMILES: N1C=2C(N=C(NC2N=C1)N)N
Compound: N,N'-1,4-Phenylenebis(1,1-diphenylmethanimine)
SMILES: N(=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=C(N=C(C4=CC=CC=C4)C5=CC=CC=C5)C=C3
Compound: 5-[Bis(methylsulfanyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES: S(C(SC)=C1C(OC(OC1=O)(C)C)=O)C
Compound: 2-Methyl-2-propanyl 2-(allylsulfanyl)-2-(4-methoxyphenyl)-4-pentenoate
SMILES: S(C(CC=C)(C1=CC=C(OC)C=C1)C(OC(C)(C)C)=O)CC=C
Compound: Tert-butyl (triphenylphosphoranylidene)acetate
SMILES: P(C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)=CC(OC(C)(C)C)=O
Compound: 4-Ketocyclophosphamide
SMILES: ClCCN(CCCl)P1(=O)NC(=O)CCO1
Compound: N-[(2S,3S,4R,8E)-1,3,4-Trihydroxy-8-octadecen-2-yl]icosanamide
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)CO)[C@H](O)CCC/C=C/CCCCCCCCC
Compound: stachyflin
SMILES: O1[C@]23[C@@]([C@H](CC[C@]2(C([C@@H](O)CC3)(C)C)[H])C)(CC=4C1=C5C(=CC4O)C(=O)NC5)C
Compound: Ethyl 4'-chloro-3-biphenylcarboxylate
SMILES: ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1
Compound: Lactimidomycin
SMILES: O[C@H](CC1CC(=O)NC(=O)C1)CC(=O)[C@H](/C=C(/[C@@H]2OC(=O)C=CCCC=CC=C[C@@H]2C)\C)C
Compound: (E)-N-(2,5,8,11,14,17,20-Heptaoxadocosan-22-yl)-1-phenylmethanimine
SMILES: O(CCOCCOCCOCCOC)CCOCCOCC/N=C/C1=CC=CC=C1
Compound: Lyngbyatoxin C
SMILES: O=C1N[C@@H](CC=2C=3C(NC2)=C([C@@](C/C=C/C(O)(C)C)(C)C=C)C=CC3N([C@H]1C(C)C)C)CO
Compound: Methyl 3-anilino-2-(1,7-dimethyl-1H-indol-3-yl)-2,3-diphenylpropanoate
SMILES: O(C(=O)C(C(NC1=CC=CC=C1)C2=CC=CC=C2)(C=3C=4C(N(C3)C)=C(C=CC4)C)C5=CC=CC=C5)C
Compound: Ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
SMILES: O=C(CCCCCCC)C=1C(=C(OC)C(OC)=C(OC)C1)CC(OCC)=O
Compound: Methyl Arachidonyl Fluorophosphonate
SMILES: P(F)(OC)(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Dimethyl (2-methoxyphenyl)malonate
SMILES: O(C=1C(C(C(OC)=O)C(OC)=O)=CC=CC1)C
Compound: N-(1-Cyclohexyl-3-hydroxy-3,4-diphenylbutyl)benzamide
SMILES: OC(CC(NC(=O)C1=CC=CC=C1)C2CCCCC2)(CC3=CC=CC=C3)C4=CC=CC=C4
Compound: Pyrroxamycin
SMILES: ClC=1C([N+]([O-])=O)=C(NC1Cl)[C@]2(OCOC3=C2C=C(Cl)C=C3Cl)[H]
Compound: 5-(Dodecylamino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
SMILES: O1C2=C(C(C3=C(C=C(NCCCCCCCCCCCC)C=C3)C(O)=O)=C4C1=CC(=O)C=C4)C=CC(O)=C2
Compound: N2,N6-Bis{[(2-methyl-2-propanyl)oxy]carbonyl}lysine
SMILES: O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O
Compound: Hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside
SMILES: O(C1(OC(C(O)C1O)CO)CO)C2OC(C(O)C(O)C2O)COC3OC(C(O)C(O)C3O)CO
Compound: 1-Trimethylsilyloctadeca-1,3,5-triyne
SMILES: [Si](C)(C)(C)C#CC#CC#CCCCCCCCCCCCC
Compound: tarazepide
SMILES: O=C(N[C@H]1N=C(C=2C(N(C1=O)C)=CC=CC2)C3=CC=CC=C3)C=4N5C=6C(CCC5)=CC=CC6C4
Compound: TX1-85-3
SMILES: O=C(N1CCN(C2CCC(N3N=C(C=4C3=NC=NC4N)C5=CC(NC(=O)CC)=C(OC6=CC=CC=C6)C=C5)CC2)CC1)C
Compound: (E)-Methyl 3-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)acrylate
SMILES: O(C(=O)\C=C\B1NC=2C=3C(N1)=CC=CC3C=CC2)C
Compound: Ertugliflozin
SMILES: ClC1=C(C=C([C@]23O[C@]([C@@H](O)[C@H](O)[C@H]2O)(CO3)CO)C=C1)CC4=CC=C(OCC)C=C4
Compound: namalide
SMILES: O=C1N[C@@H](CC2=CC=CC=C2)C(=O)NCCCC[C@@H](NC(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(=O)N[C@]1([C@H](CC)C)[H]
Compound: (+)-neocarzinostatin chromophore aglycone
SMILES: O1[C@@]2([C@]1(C#CC=C3[C@@H](O)[C@H](OC(=O)C=4C5=C(C(=CC(OC)=C5)C)C=CC4O)C=C3C#C2)[H])[C@@]6(OC(OC6)=O)[H]
Compound: 2-Methyl-2-propanyl (4-hydroxy-3-piperidinyl)carbamate
SMILES: OC1C(NC(OC(C)(C)C)=O)CNCC1
Compound: Amibegron
SMILES: ClC=1C=C([C@@H](O)CN[C@H]2CCC3=C(C2)C=C(OCC(OCC)=O)C=C3)C=CC1
Compound: monamphilectine A
SMILES: O=C(NC(C[C@H]1[C@]2([C@@]3([C@@]([C@H](C1)C)(CC[C@@H]([C@@]3([N+]#[C-])CCC2=C)C)[H])[H])[H])(C)C)CN4CCC4=O
Compound: 1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
SMILES: O1C(N2C=C(C(=O)NC2=O)C)CC(O)C1CO
Compound: [2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-phenylbutanoate
SMILES: FC=1C=C(N2N=C(CCC)C=C2OC(=O)C(CC)C3=CC=CC=C3)C=CC1
Compound: peribysin J
SMILES: O[C@H]1[C@]2([C@@](C[C@H](O)[C@]1(O)C(CO)=C)(C[C@H](O)C[C@@H]2C)[H])C
Compound: 3-(2,6-Dibutylbenzyl)-5-methyl-1-benzofuran
SMILES: O1C2=C(C(CC3=C(CCCC)C=CC=C3CCCC)=C1)C=C(C=C2)C
Compound: 1-Diazo-5-(dodecyloxy)-2-methyl-2,3-dihydro-1H-benzo[f]thiochromene
SMILES: S1C2=C(C(=[N+]=[N-])C(C1)C)C=3C(C=C2OCCCCCCCCCCCC)=CC=CC3
Compound: ifetroban
SMILES: O1[C@@]2([C@@H]([C@@]([C@]1(CC2)[H])(C=3OC=C(N3)C(=O)NCCCCC)[H])CC=4C(CCC(O)=O)=CC=CC4)[H]
Compound: (+)-Pinoresinol 4-O-glucoside
SMILES: O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4
Compound: 3-(4-Hydroxybenzyl)-6-[2-(methylsulfanyl)ethyl]-2,5-piperazinedione
SMILES: S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C
Compound: 4-(Dimethylsulfonio)-2-hydroxybutanoate
SMILES: [S+](CCC(O)C([O-])=O)(C)C
Compound: Methyl (2E)-2-(1-hydroxy-2-oxopropyl)-2-hexadecenoate
SMILES: OC(/C(=C\CCCCCCCCCCCCC)/C(OC)=O)C(=O)C
Compound: 2,6-Diisopropyl-4-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenol
SMILES: FC(F)(F)C1(N=N1)C2=CC(C(C)C)=C(O)C(C(C)C)=C2
Compound: Archazolid B
SMILES: S1C(=NC([C@]2(OC(=O)C=CCC(=C[C@@H](O)[C@H](C=C(C=C(C=C[C@@H](O)[C@@H]([C@H](OC)C(=CC=C[C@@H]2C)C)C)C)C)C)C)[H])=C1)[C@@H](OC(=O)NC)CC(C)C
Compound: chabrolonaphthoquinone A
SMILES: O=C1C=2C=C(CC\C=C(\CC/C=C(\CCC=C(C)C)/C(O)=O)/C)C=CC2C(=O)C=C1C
Compound: [(2R)-4-(Benzyloxy)-2-methylbutoxy](2-methyl-2-propanyl)diphenylsilane
SMILES: [Si](OC[C@@H](CCOCC1=CC=CC=C1)C)(C(C)(C)C)(C2=CC=CC=C2)C3=CC=CC=C3
Compound: [(1Z)-5-Chloro-1-penten-1-yl](triethyl)silane
SMILES: ClCCC/C=C\[Si](CC)(CC)CC
Compound: 3-(4-Fluorophenoxy)aniline
SMILES: FC1=CC=C(OC=2C=C(N)C=CC2)C=C1
Compound: ximaolide A
SMILES: O1[C@]2([C@]1(CC[C@]3(O[C@@]3(CCC(=C[C@]4([C@]5([C@@](CC(=C4[C@H](O)C2)C)(C(=O)C[C@@H](CCC[C@@H](C(=O)C[C@@H](C(=O)C5)C(C)C)C)C)[H])C(OC)=O)[H])C)[H])C)[H])C
Compound: 3-Phenyl-4-(phenylethynyl)-1H-pyrazol-5-amine
SMILES: N1N=C(N)C(=C1C2=CC=CC=C2)C#CC3=CC=CC=C3
Compound: 7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
SMILES: S(OCCC(CCCC(C)C)=C)(=O)(=O)C1=CC=C(C=C1)C
Compound: (3R)-3-Methyl-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-1-butanol
SMILES: [Si](OC[C@@H](CCO)C)(C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: 2-{[(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}succinate
SMILES: O=C1NC=2C(C1CC(=O)NC(CC([O-])=O)C([O-])=O)=CC=CC2
Compound: {[(2-Amino-3-methylbutanethioyl)(methyl)amino]methyl}boronic acid
SMILES: S=C(N(CB(O)O)C)C(N)C(C)C
Compound: [4-(Difluoromethyl)phenyl]methanol
SMILES: FC(F)C1=CC=C(C=C1)CO
Compound: heptafluoropropane
SMILES: FC(F)(C(F)(F)F)C(F)F
Compound: 4-Ethoxy-N-(2-pyridinylmethyl)-1-naphthalenesulfonamide
SMILES: S(=O)(=O)(NCC=1N=CC=CC1)C=2C=3C(C(OCC)=CC2)=CC=CC3
Compound: 1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis[3-(3-pyridinyl)urea]
SMILES: O=C(NC(C1=CC(C(NC(=O)NC=2C=CC=NC2)(C)C)=CC=C1)(C)C)NC=3C=CC=NC3
Compound: 2-Methyl-2-propanyl (3-aminopropoxy)carbamate
SMILES: O(C(C)(C)C)C(=O)NOCCCN
Compound: Diosmetin 7-O-beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO
Compound: N-(2-(2-((6-Chlorohexyl)oxy)ethoxy)ethyl)-6-fluoro-2-naphthamide
SMILES: ClCCCCCCOCCOCCNC(=O)C1=CC2=C(C=C1)C=C(F)C=C2
Compound: 2-Hexyl-3-methylenesuccinic acid
SMILES: OC(=O)C(CCCCCC)C(C(O)=O)=C
Compound: 6-Fluoro-2-phenyl-N-[3-(1-piperidinyl)propyl]-4-quinolinamine
SMILES: FC1=CC=2C(NCCCN3CCCCC3)=CC(=NC2C=C1)C4=CC=CC=C4
Compound: 1-(2,2'-Bipyridin-5-ylmethyl)-3-cyclohexylurea
SMILES: O=C(NC1CCCCC1)NCC=2C=CC(=NC2)C=3N=CC=CC3
Compound: Gandotinib
SMILES: ClC1=CC(F)=C(CC=2N3N=C(NC4=NNC(=C4)C)C=C(CN5CCOCC5)C3=NC2C)C=C1
Compound: Chaetomellic acid A anhydride
SMILES: O1C(=O)C(CCCCCCCCCCCCCC)=C(C1=O)C
Compound: (1E)-N-sec-Butoxy-1-(2,6-difluorophenyl)ethanimine
SMILES: FC1=C(\C(=N\OC(CC)C)\C)C(F)=CC=C1
Compound: Diethyl (1-ethoxy-3-ethyl-2-oxoheptyl)malonate
SMILES: O(C(C(=O)C(CCCC)CC)C(C(OCC)=O)C(OCC)=O)CC
Compound: Ethyl 2,2-di(1H-indol-3-yl)propanoate
SMILES: O(C(=O)C(C=1C=2C(NC1)=CC=CC2)(C=3C=4C(NC3)=CC=CC4)C)CC
Compound: 2-[2-(4-Chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES: ClC1=CC=C(CCB2OC(C(O2)(C)C)(C)C)C=C1
Compound: 2-(2-Chloropropyl)naphthalene
SMILES: ClC(CC1=CC=2C(C=C1)=CC=CC2)C
Compound: (2S,3R)-2-Acetamido-3-hydroxyoctadecyl acetate
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)C)COC(=O)C
Compound: Tanomastat
SMILES: ClC1=CC=C(C2=CC=C(C(=O)C[C@H](CSC3=CC=CC=C3)C(O)=O)C=C2)C=C1
Compound: Tri-2,5-cyclohexadien-1-yl(octyl)silane
SMILES: [Si](C1C=CCC=C1)(C2C=CCC=C2)(C3C=CCC=C3)CCCCCCCC
Compound: dehydroxychlorofusarielin B
SMILES: Cl[C@@H]1C[C@@]2([C@]([C@@]3(O[C@@]3([C@H]([C@H]2/C=C/C=C(/[C@@H](O)[C@H](CO)C)\C)/C(/C)=C/C)C)[H])(C[C@]1(O)C)[H])[H]
Compound: briaexcavatin A
SMILES: O1[C@@]23[C@@]1(C(O[C@]2([C@@]4(O[C@@]4(C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]5([C@@]([C@@H]3OC(=O)C)([C@H](OC(=O)C[C@@H]5OC(=O)C)C)[H])C)C)[H])[H])=O)C
Compound: 18-deoxycytochalasin Q
SMILES: O1[C@]2([C@@]1([C@]3([C@]4([C@@]([C@@H]2C)([C@@H](NC4=O)CC5=CC=CC=C5)[H])[C@H](OC(=O)C)C=C[C@@H](C(=O)[C@H](CC=C3)C)C)[H])[H])C
Compound: kahalalide V
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)[C@H](NC(=O)C[C@@H](O)CCCC(C)C)CC=2C=3C(NC2)=CC=CC3
Compound: 1,1':4',1''-Terphenyl-3,3''-dicarbonitrile
SMILES: N#CC1=CC(C2=CC=C(C=3C=C(C=CC3)C#N)C=C2)=CC=C1
Compound: Sophoricoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO
Compound: Acetylsulfaphenazole
SMILES: S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C(=O)C)C3=CC=C(N)C=C3
Compound: 2,2-Difluoro-3-phenyl-5-hexen-3-ol
SMILES: FC(F)(C(O)(CC=C)C1=CC=CC=C1)C
Compound: 2-Phenyl-2-pentenal
SMILES: O=CC(C1=CC=CC=C1)=CCC
Compound: 1-(4-Chlorophenyl)-2-phenyl-2-propanol
SMILES: ClC1=CC=C(CC(O)(C2=CC=CC=C2)C)C=C1
Compound: Pramiconazole
SMILES: FC1=C([C@@]2(O[C@H](OC2)COC3=CC=C(N4CCN(CC4)C5=CC=C(N6CCN(C(C)C)C6=O)C=C5)C=C3)CN7N=CN=C7)C=CC(F)=C1
Compound: Gibberellin A4&A7
SMILES: O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](CC4)(C(C5)=C)[H])[H]
Compound: tert-Butyl 2-(methoxy(methyl)carbamoyl)pyrrolidine-1-carboxylate
SMILES: O(C(=O)N1C(CCC1)C(=O)N(OC)C)C(C)(C)C
Compound: 6-(Diisopropylamino)-6-(3-thienyl)hexanenitrile
SMILES: S1C=C(C(N(C(C)C)C(C)C)CCCCC#N)C=C1
Compound: Nostoclide I
SMILES: ClC1=CC(/C=C/2\OC(=O)C(=C2C(C)C)CC3=CC=CC=C3)=CC(Cl)=C1O
Compound: 5,6-dibromo-2,2-dimethyl-1,3-benzodioxole
SMILES: BrC=1C=C2OC(OC2=CC1Br)(C)C
Compound: 3-(Benzyloxy)-4-(trimethylsilyl)-2-pyridinyl dimethylsulfamate
SMILES: S(OC1=NC=CC([Si](C)(C)C)=C1OCC2=CC=CC=C2)(=O)(=O)N(C)C
Compound: testosterone ketolaurate
SMILES: O([C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)C(=O)CC(=O)CCCCCCCCC
Compound: Decarbamoyl-alpha-saxitoxinol
SMILES: O[C@H]1[C@]23N(CC1)C(=N[C@H]([C@@]3(N=C(N2)N)[H])CO)N
Compound: 1-Benzyl-1-(1-butyl-4-piperidinyl)-3-(3,4-dichlorophenyl)urea
SMILES: ClC=1C=C(NC(=O)N(C2CCN(CC2)CCCC)CC3=CC=CC=C3)C=CC1Cl
Compound: dezinamide
SMILES: FC(F)(F)C1=CC(OC2CN(C2)C(=O)N)=CC=C1
Compound: 1-(Tetrahydro-2-furoyl)piperazine
SMILES: O1C(CCC1)C(=O)N2CCNCC2
Compound: tert-Butyl (2-(2-(2-(2-azidoethoxy)ethoxy)ethoxy)ethyl)carbamate
SMILES: O(C(C)(C)C)C(=O)NCCOCCOCCOCCN=[N+]=[N-]
Compound: (1E,14E)-1,15-Bis(1,3-benzodioxol-5-yl)-1,14-pentadecadien-8-one
SMILES: O=C(CCCCC/C=C/C1=CC=2OCOC2C=C1)CCCCC/C=C/C3=CC=4OCOC4C=C3
Compound: 2,3,6,7-Tetrakis(allyloxy)-9,10-anthraquinone
SMILES: O(C=1C=C2C(C(=O)C=3C(C2=O)=CC(OCC=C)=C(OCC=C)C3)=CC1OCC=C)CC=C
Compound: Diethyl 3-Bromopropylphosphonate
SMILES: BrCCCP(OCC)(OCC)=O
Compound: N-(2-Cyclohexylidene-1-phenylethyl)-1,1-diphenylmethanimine
SMILES: N(C(C=C1CCCCC1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 4-[4-(Triethoxysilyl)butoxy]benzaldehyde
SMILES: [Si](OCC)(OCC)(OCC)CCCCOC1=CC=C(C=C1)C=O
Compound: WWL113
SMILES: O(C(=O)N(CC1=CC(=CC=C1)C2=CC=NC=C2)C)C3=CC=C(C4=CC=C(C=C4)C(OCC)=O)C=C3
Compound: N-Isobutyrylguanosine
SMILES: O1[C@@H](N2C=3N=C(NC(=O)C3N=C2)NC(=O)C(C)C)[C@H](O)[C@H](O)[C@H]1CO
Compound: Dimethyl 4,4'-ethyne-1,2-diyldibenzoate
SMILES: O(C(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(OC)=O)C
Compound: H4TPTC
SMILES: OC(=O)C1=CC(C2=CC=C(C3=CC(=CC(=C3)C(O)=O)C(O)=O)C=C2)=CC(=C1)C(O)=O
Compound: 2-(Benzyloxy)-1-(2-methoxy-1-naphthyl)phenanthrene
SMILES: O(C1=C(C2=C(C=3C(C=C2)=CC=CC3)C=C1)C=4C=5C(C=CC4OC)=CC=CC5)CC6=CC=CC=C6
Compound: 5-Fluorospiro[1-benzofuran-3,7'-bicyclo[4.2.0]octa[1,3,5]triene]
SMILES: FC1=CC=2C3(CC=4C3=CC=CC4)COC2C=C1
Compound: 1,1'-binaphthyl-2,2'-dicarboxylic acid
SMILES: OC(=O)C1=C(C=2C=3C(C=CC2C(O)=O)=CC=CC3)C=4C(C=C1)=CC=CC4
Compound: 4-Tritylphenyl 5-hexynoate
SMILES: O(C1=CC=C(C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(=O)CCCC#C
Compound: 3-Phenyl-1-cycloheptene
SMILES: C1(CCCCC=C1)C2=CC=CC=C2