MonarchInit/C3PO huggingface dataset:
Compound: 7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES: CN(C)C1C2CC3C(C(=O)C4=C(C=CC(=C4C3O)Cl)O)C(=O)C2(C(=O)C(C1=O)C(=O)N)O
Compound: Teprotide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Compound: 1-(1-adamantyl)ethanamine
SMILES: CC(C12CC3CC(C1)CC(C3)C2)N
Compound: LSM-5150
SMILES: C1CC2C(C1)C3CC2CC3OC(=S)S
Compound: [3-carboxy-2-(1-oxohexadecoxy)propyl]-trimethylammonium
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Compound: [(2S)-2-hydroxy-2-[(2S)-3-hydroxy-4,5-dioxooxolan-2-yl]ethyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1C(C(=O)C(=O)O1)O)O
Compound: 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
Compound: 5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione
SMILES: C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O
Compound: (1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methyl-1-oxopropyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILES: CC(C)C(=O)[C@]12C(=O)C(C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
Compound: (2S,5S,6R)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C
Compound: 1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine
SMILES: C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Compound: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester
SMILES: C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C
Compound: terazosin
SMILES: COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Compound: 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-[[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O)OC2[C@@H](C([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
Compound: LSM-5167
SMILES: CC1C=CC=C(C(=O)NC2C(=CNN3CCN(CC3)C)C(=O)C4=C5C(=C(C(=C4C2=O)O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C
Compound: acetic acid [(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
SMILES: CC(=O)O[C@H]1C[C@@H]2CCC3[C@@H](C2(CC1[N+]4(CCCCC4)C)C)CCC5([C@H]3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
Compound: 3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C
Compound: (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-[oxo(propan-2-yloxy)methoxy]ethyl ester
SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CSC(=N3)N)COC
Compound: 7-[(2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]-N-ethyl-5-heptenamide
SMILES: CCNC(=O)CCCC=CCC1[C@H](C(CC1O)O)C=CC(CCC2=CC=CC=C2)O
Compound: 4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES: CC1C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O
Compound: 3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester
SMILES: CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C
Compound: 7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O
Compound: terazosin hydrochloride dihydrate
SMILES: [H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Compound: LSM-5186
SMILES: CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)CC=C[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)C2CC[C@@](O2)(C)[C@@H](C)O)O)O
Compound: 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
Compound: 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-(2-methylpropyl) ester
SMILES: CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(C)C)C
Compound: 1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Compound: 9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Compound: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5R,6S)-3,5-diamino-2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILES: C1[C@H]([C@@H]([C@H]([C@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N
Compound: 5,11-dihydroindolo[3,2-b]carbazole-12-carboxaldehyde
SMILES: C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O
Compound: (1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine
SMILES: CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Compound: (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-1-cyclopropanecarboxamide
SMILES: CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2
Compound: (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol
SMILES: C1CC2=C(C1)C=C(C=C2)OC3=NC4=C(C(=N3)N[C@@H](CC5=CC=CC=C5)CO)N=CN4CC6=CC=C(C=C6)C7=CC=CC=C7
Compound: Terbacil
SMILES: Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
Compound: (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O
Compound: (R,R)-labetalol
SMILES: C[C@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1
Compound: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
Compound: 3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILES: C1=C(C=C(C(=C1I)O)I)CCC(=O)O
Compound: LSM-5227
SMILES: CC1=CCC[C@@]2([C@@H](O2)[C@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Compound: (2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@@H]3C[C@H]2C(=O)O
Compound: (1R,4S,5'R,6'R,10S,11R,12R,14R,15R,16S,18R,19S,20R,25S,26R,27S,29S)-4-ethyl-11,15,19-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione
SMILES: CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](CC=CC=C1)C)O)C)C)O)C)C)O)C)C
Compound: 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide
SMILES: CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
Compound: 3-amino-4-(2-aminoanilino)-1-benzopyran-2-one
SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)N)NC3=CC=CC=C3N
Compound: terbinafine
SMILES: CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
Compound: 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C
Compound: (3R)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILES: C1CC(=O)NC(=O)[C@@H]1N2CC3=C(C2=O)C=CC=C3N
Compound: N-[(4-acetamidoanilino)-sulfanylidenemethyl]-4-tert-butylbenzamide
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(C)(C)C
Compound: eicosa-5,8,11,14-tetraynoic acid
SMILES: CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
Compound: 1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester
SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
Compound: (6R,7S)-7-[[2-[2-(aminomethyl)phenyl]-1-oxoethyl]amino]-3-[[[1-(carboxymethyl)-5-tetrazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: C1C(=C(N2[C@H](S1)[C@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O
Compound: 1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-piperidinecarboxamide
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC(=C2Cl)N)NC3=C(C=C(C=C3)N4CCC(CC4)C(=O)N)OC
Compound: LSM-5249
SMILES: CC[C@@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
Compound: N4-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine
SMILES: C1NC2=C(C=C(C=C2)N)C(=N1)NCCC3=CC=C(C=C3)OC4=CC=CC=C4
Compound: 6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinecarboxamide
SMILES: C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F
Compound: terbutaline
SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1
Compound: N-[5-[(2R)-2-methoxy-1-oxo-2-phenylethyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methyl-1-piperazinyl)benzamide
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC
Compound: LSM-5254
SMILES: C[C@H]([C@@H]1[C@@H](O1)C=C[C@@H]2[C@@H](O2)[C@@H](C=C)O)O
Compound: 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=C(C#N)C#N
Compound: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid
SMILES: C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
Compound: [2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
Compound: (4R)-4-[(5S,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
Compound: LSM-5269
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H]([C@H](CC1=O)O)CC=CCCCC(=O)O)O
Compound: N'-(5-isoquinolinylmethyl)ethane-1,2-diamine
SMILES: C1=CC2=C(C=CN=C2)C(=C1)CNCCN
Compound: (8R,9S,13S,14R,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILES: C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
Compound: N-[(2S,3R,4R,5R,6R)-2-[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-12-methyl-2-tridecenamide
SMILES: CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
Compound: 2,6-dichloroindophenol
SMILES: Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1
Compound: terbutaline sulfate
SMILES: C1(C(CNC(C)(C)C)O)=CC(=CC(=C1)O)O.S(O)(O)(=O)=O.C1(C(CNC(C)(C)C)O)=CC(=CC(=C1)O)O
Compound: 6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid
SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O
Compound: 1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide
SMILES: CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
Compound: LSM-5284
SMILES: CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Compound: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester
SMILES: CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O
Compound: 4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide
SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)NO
Compound: 4-[[5-amino-1-[(2,6-difluorophenyl)-oxomethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILES: C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F
Compound: (1R)-1-[(3aR,5S,6S,6aS)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILES: CC1(O[C@H]2[C@H]([C@@H](O[C@@H]2O1)[C@@H](CO)O)OCCCN(C)C)C
Compound: 4-[amino-(hydroxyamino)methylidene]-2,6-dihydroxy-1-cyclohexa-2,5-dienone
SMILES: C1=C(C(=O)C(=CC1=C(N)NO)O)O
Compound: [(8S,9R,10S,13R,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILES: CC1=C[C@H]2[C@@H](CC[C@@]3([C@@H]2CC[C@]3(C(=O)C)OC(=O)C)C)[C@]4(C1=CC(=O)CC4)C
Compound: 3-[[oxo(pyridin-4-yl)methyl]hydrazo]-N-(phenylmethyl)propanamide
SMILES: C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2
Compound: 2-[[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILES: C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N
Compound: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILES: CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
Compound: hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
Compound: LSM-5313
SMILES: C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)C)O)OC)C)C)C)OC
Compound: LSM-5319
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Compound: N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridinylmethylamino)propan-2-yl]-3-pyridinecarboxamide
SMILES: C1=CC=NC(=C1)CNC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CN=CC=C2
Compound: 4-(aminomethyl)-1-cyclohexanecarboxylic acid
SMILES: C1CC(CCC1CN)C(=O)O
Compound: 9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid
SMILES: C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)[C@H](C)O
Compound: LSM-5335
SMILES: CC=C1[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3
Compound: 4-chloro-N-[(2S,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide
SMILES: C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
Compound: 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole
SMILES: CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C
Compound: 2-[4-(4-chlorophenyl)-2-phenyl-5-thiazolyl]acetic acid
SMILES: C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
Compound: N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Compound: (2R)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILES: C[C@@](COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
Compound: (2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
Compound: (2R,4S)-4-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]methyl]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)C[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)O)O)N)O
Compound: Terfenadine
SMILES: CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
Compound: 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F
Compound: N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide
SMILES: C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO
Compound: LSM-5352
SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)CNS(=O)(=O)C6CC6
Compound: chrysene-1,4-dione
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O
Compound: 2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine
SMILES: CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C
Compound: 2-[(4R,5S,6S,7R,9R,15R,16R)-6-[[(2R,3R,4R,5S,6R)-5-[[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-2-oxanyl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: CC[C@@H]1[C@H](C=C(C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
Compound: N-methylparoxetine
SMILES: C=1(OC[C@H]2[C@](C=3C=CC(=CC3)F)(CCN(C2)C)[H])C=C4C(OCO4)=CC1
Compound: 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone
SMILES: COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC
Compound: 4-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
SMILES: CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC=C(C=C3)O
Compound: Terminalin
SMILES: Oc1cc2c(c(O)c1O)c1c(oc2=O)c(O)c2oc(=O)c3c4c(oc(=O)c5cc(O)c(O)c(O)c45)c(O)c4oc(=O)c1c2c34
Compound: 1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine
SMILES: CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC
Compound: (6R,7S)-7-[[2-(2-amino-4-thiazolyl)-1-oxoethyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-5-tetrazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O
Compound: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILES: C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
Compound: 2-amino-N'-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-methyl-5-thiazolecarbohydrazide
SMILES: CC1=C(SC(=N1)N)C(=O)NNC=C2C=CC(=O)C(=C2)OC
Compound: 2-[5-(3-chlorophenyl)-2-furanyl]-4,5-bis(4-methoxyphenyl)-1H-imidazole
SMILES: COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)OC
Compound: LSM-5387
SMILES: C[C@]12C3=CC=CC=C3C[C@H](N1)C4=CC=CC=C24
Compound: 1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1-imidazolyl)ethanimine
SMILES: C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
Compound: (2S,5S,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
Compound: Terminaline
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Compound: N-[2-methyl-5-[oxo-[3-(1-oxoprop-2-enylamino)-5-(trifluoromethyl)anilino]methyl]phenyl]-5-isoxazolecarboxamide
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)NC(=O)C=C)NC(=O)C3=CC=NO3
Compound: LSM-5397
SMILES: CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C
Compound: sepantronium
SMILES: C1=CC=CC2=C1C(C=3N(C(=[N+](C3C2=O)CC=4N=CC=NC4)C)CCOC)=O
Compound: 5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILES: CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
Compound: (3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
Compound: 4-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-ethyl-2-thiazolimine
SMILES: CCN1C(=CSC1=NC2=CC=C(C=C2)OCC)C3=CC(=C(C=C3)C)C
Compound: 4-hydroxy-N-[(5-nitro-2-furanyl)methylideneamino]benzamide
SMILES: C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O
Compound: N-[(7S)-1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Compound: 8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILES: C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3
Compound: 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid
SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Compound: Terpenoid EA-I
SMILES: CCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C
Compound: [(1S,3R,7S,8R,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
Compound: LSM-5418
SMILES: C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54
Compound: (2R)-1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[2,1-f][1,2,4]triazinyl]oxy]-2-propanol
SMILES: CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)O)C
Compound: benzydamine
SMILES: CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
Compound: 2-phosphonooxybenzoic acid
SMILES: C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O
Compound: (2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)O
Compound: (8S,9S,10R,11S,13S,14R,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@H]4C(=O)CO)C)O
Compound: LSM-5437
SMILES: C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC
Compound: N-methyl-2-[[3-[2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide
SMILES: CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
Compound: calcium (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate
SMILES: C1CC1C2=NC3=CC=CC=C3C(=C2C=C[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=C[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]
Compound: terpinolene
SMILES: CC1=CCC(CC1)=C(C)C
Compound: LSM-5443
SMILES: C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
Compound: (2S,5S,6R)-6-[[(2-ethoxy-1-naphthalenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
Compound: N-[(5-methyl-2-furanyl)methylideneamino]-2-phenoxybenzamide
SMILES: CC1=CC=C(O1)C=NNC(=O)C2=CC=CC=C2OC3=CC=CC=C3
Compound: zibotentan
SMILES: COC1=NC(C)=CN=C1NS(=O)(=O)C1=C(N=CC=C1)C1=CC=C(C=C1)C1=NN=CO1
Compound: nitric acid [(3S,3aR,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ester
SMILES: C1[C@H]([C@@H]2[C@@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
Compound: Nifekalant
SMILES: CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO
Compound: (2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
Compound: (2R)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
SMILES: CCOC1=CC=CC=C1O[C@H]([C@H]2CNCCO2)C3=CC=CC=C3
Compound: 2-cyano-3-[5-(2,5-dichlorophenyl)-2-furanyl]-N-(5-quinolinyl)-2-propenamide
SMILES: C1=CC2=C(C=CC=N2)C(=C1)NC(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)C#N
Compound: 2-aminobenzenesulfonamide
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)N
Compound: [(S)-hydroxy(naphthalen-2-yl)methyl]phosphonic acid
SMILES: C1=CC=C2C=C(C=CC2=C1)[C@@H](O)P(=O)(O)O
Compound: (8R,9S,13S,14R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: C[C@]12CC[C@H]3[C@H]([C@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
Compound: 7,8-dichloro-4-oxo-1H-quinoline-3-carboxylic acid
SMILES: C1=CC(=C(C2=C1C(=O)C(=CN2)C(=O)O)Cl)Cl
Compound: (2R)-2-(6-methoxy-2-naphthalenyl)propanoic acid
SMILES: C[C@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
Compound: LSM-5476
SMILES: C[C@@H]1C[C@H]2[C@@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
Compound: LSM-5479
SMILES: CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)[NH2+][O-]
Compound: 5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide
SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N
Compound: LSM-5488
SMILES: COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC=O
Compound: 1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Compound: 3,3-diethyl-1H-pyridine-2,4-dione
SMILES: CCC1(C(=O)C=CNC1=O)CC
Compound: 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester
SMILES: CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C
Compound: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
SMILES: CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC
Compound: 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
Compound: LSM-5500
SMILES: CON=C(C1=CC=CO1)C(=O)N[C@@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
Compound: 4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILES: CC(C)NC[C@H](C1=CC(=C(C=C1)O)O)O
Compound: (3R,5S,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
Compound: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone
SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl
Compound: (4R)-4-[(3R,5S,7R,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Compound: testolactone
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]
Compound: (2R)-2-amino-3-(3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoic acid methyl ester
SMILES: CC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)OC)N)C)C)C
Compound: (2S)-3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
Compound: (2S,5S,6R)-6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
Compound: (3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=C[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
Compound: (6R,7R)-7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)[C@@H](C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O
Compound: 3-[[4-[(2-carboxyethylamino)-oxomethyl]phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid
SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O
Compound: LSM-5535
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
Compound: N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILES: CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2
Compound: (5R,6R)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: C[C@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
Compound: 2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium
SMILES: CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
Compound: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Compound: (1S,3aR,3bR,5aS,9aS,9bR,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
Compound: N-[4-[[[(2,6-dichloro-3,5-dimethoxyanilino)-oxomethyl]-[6-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]amino]methyl]phenyl]-2-propenamide
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)Cl
Compound: 5,5-dimethyloxazolidine-2,4-dione
SMILES: CC1(C(=O)NC(=O)O1)C
Compound: 2-[4-[3-(11-benzo[b][1]benzazepinyl)propyl]-1-piperazinyl]ethanol
SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO
Compound: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
Compound: (8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC#C[C@@]1(CC[C@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
Compound: (2R)-2-[[oxo-(4-propan-2-ylcyclohexyl)methyl]amino]-3-phenylpropanoic acid
SMILES: CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O
Compound: (4R)-3-[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid
SMILES: C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O
Compound: (1S,15S,17R,18R,19S,20R)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
Compound: (2S)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid
SMILES: CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O
Compound: sulfaguanidine
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC(N)=N
Compound: 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
SMILES: C1CNC2=NCCCN2C1
Compound: LSM-5566
SMILES: C[C@@H]1CC[C@@H]2[C@H](C(=O)O[C@@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
Compound: LSM-5567
SMILES: CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
Compound: 2-[2-[[2-[[2-[2-(2-hydroxyethoxy)ethoxymethoxy]-3-[[2-[2-(2-hydroxyethoxy)ethoxymethoxy]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]methoxy]ethoxy]ethanol
SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OCOCCOCCO)CC2=CC(=CC(=C2OCOCCOCCO)CC3=C(C=CC(=C3)C(C)(C)CC(C)(C)C)OCOCCOCCO)C(C)(C)CC(C)(C)C
Compound: (2S,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1,2,4-triazol-1-yl)-2-butanol
SMILES: C[C@@H](C1=NC=NC=C1F)[C@@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
Compound: (5S,5aS,8aS,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Compound: dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-(phenylmethyl)ammonium
SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2
Compound: 2-[(2-acetyloxyphenyl)-oxomethoxy]benzoic acid
SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O
Compound: testosterone cypionate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCC1CCCC1
Compound: 4-[(9-cyclopentyl-6-oxo-5-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
SMILES: CC(C)N1C(=O)CCN(C2=NC(=NC=C21)NC3=C(C=C(C=C3)C(=O)NC4CCN(CC4)C)OC)C5CCCC5
Compound: 2-(tetradecylthio)acetic acid
SMILES: CCCCCCCCCCCCCCSCC(=O)O
Compound: N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methylbenzamide
SMILES: CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N
Compound: dimethyl-(2-phenoxyethyl)-(phenylmethyl)ammonium 3-hydroxy-2-naphthalenecarboxylic acid
SMILES: C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O
Compound: 2-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILES: C1=C(C=C(C(=C1O)O)O)C=C(C#N)C(=C(C#N)C#N)N
Compound: (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
Compound: 3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid
SMILES: C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O
Compound: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
Compound: testosterone enanthate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC
Compound: LY404039
SMILES: [H][C@@]12[C@@H](C(O)=O)[C@]1([H])S(=O)(=O)C[C@@]2(N)C(O)=O
Compound: 4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O
Compound: 3-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenoxy]-N-methylbenzamide
SMILES: CNC(=O)C1=CC(=CC=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
Compound: 2-bromo-1-ethylpyridin-1-ium
SMILES: CC[N+]1=CC=CC=C1Br
Compound: N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]carbamic acid (2,6-dimethylphenyl) ester
SMILES: CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
Compound: [(1S)-1-[[(2R)-2-(1,4-dihydropyrazine-2-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILES: B([C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C2=CNC=CN2)(O)O
Compound: N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester
SMILES: CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N
Compound: 1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
Compound: LSM-5621
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@]3([C@@H]2COC(=O)N)OC)N4)N
Compound: (2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide
SMILES: CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N
Compound: (6R,7S)-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
Compound: 3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester
SMILES: C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC(=O)CC(C)C)N(C)C)O)CC=O)C)O
Compound: 2-methylpropanethioic acid S-[7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl] ester
SMILES: CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2
Compound: LSM-5644
SMILES: C=CC1=C(N2[C@@H]([C@H](C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
Compound: (2R)-2-[2-[[(2R)-1-hydroxybutan-2-yl]amino]ethylamino]-1-butanol
SMILES: CC[C@H](CO)NCCN[C@H](CC)CO
Compound: 2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
Compound: 2-(4,5,6,7-tetraiodo-1,3-dioxo-2-isoindolyl)acetic acid
SMILES: C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2I)I)I)I
Compound: N,N-dimethyl-9-[3-(1-piperazinyl)propylidene]-2-thioxanthenesulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=CCCN4CCNCC4
Compound: 2-amino-5-[(4-hydroxyphenyl)methylidene]-4-thiazolone
SMILES: C1=CC(=CC=C1C=C2C(=O)N=C(S2)N)O
Compound: (5S)-5-methylimidazolidine-2,4-dione
SMILES: C[C@H]1C(=O)NC(=O)N1
Compound: Testosterone propionate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol
SMILES: COCC1=CC(=C(C(=C1C2=C(C(=C(C=C2COC)O)O)O)O)O)O
Compound: 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES: CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N
Compound: 4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfo-2-naphthalenylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N)OC)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)O)S(=O)(=O)O)N
Compound: (1S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES: CN[C@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Compound: 9-(3,5-dimethoxyphenyl)-1-[4-(1-piperazinyl)-3-(trifluoromethyl)phenyl]-2-benzo[h][1,6]naphthyridinone
SMILES: COC1=CC(=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC(=C(C=C5)N6CCNCC6)C(F)(F)F)OC
Compound: N-(diaminomethylidene)-4-morpholinecarboximidamide
SMILES: C1COCCN1C(=N)N=C(N)N
Compound: N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide
SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC
Compound: N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
SMILES: C[C@H]([C@H]1C(=O)NCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)C(C)C)CC(C)C)CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)CCCCC(C)C)O
Compound: 6,7-dimethyl-2-phenylquinoxaline
SMILES: CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3
Compound: (9R,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3C(=CCC4=C3C=CC(=C4)O)[C@H]1CCC2=O
Compound: N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide
SMILES: C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3
Compound: LSM-5686
SMILES: C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
Compound: LSM-5687
SMILES: C[C@]12CCC(=O)C=C1[C@H](C[C@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F
Compound: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
Compound: (8S,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(C#C)O
Compound: (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O
Compound: sulfabenzamide
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC(C=2C=CC=CC2)=O
Compound: (3S,4aR,8aR)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@@H]4CCCC[C@@H]4C[C@H]3C(=O)NC(C)(C)C)O
Compound: (5R,5aS,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
Compound: tetracaine
SMILES: CCCCNc1ccc(cc1)C(=O)OCCN(C)C
Compound: 2,2-diphenylacetic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
Compound: acetic acid [(2S,3S,5R,8S,9R,10R,13R,14R,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methyl-1-piperidin-1-iumyl)-2-(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
SMILES: CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@H]([C@@]2(C[C@@H]1N4CCCCC4)C)CC[C@@]5([C@@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
Compound: 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES: COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
Compound: 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-cyclohexanecarboxylic acid
SMILES: COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3
Compound: (4R)-4-[(3R,5S,7S,8S,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Compound: 1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine
SMILES: CN1CCCN=C1C=CC2=CC=CS2
Compound: orlistat
SMILES: [C@@]1(OC([C@]1(CCCCCC)[H])=O)(C[C@H](CCCCCCCCCCC)OC([C@@H](NC(=O)[H])CC(C)C)=O)[H]
Compound: (6R,7R)-3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
Compound: 5-methyl-4-oxido-2-pyrazin-4-iumcarboxylic acid
SMILES: CC1=CN=C(C=[N+]1[O-])C(=O)O
Compound: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILES: C1[C@@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
Compound: Tetracaine hydrochloride
SMILES: C=1(C(OCCN(C)C)=O)C=CC(NCCCC)=CC1.Cl
Compound: 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]thiazolidine-2,4-dione
SMILES: C1=CC2=C(C=C1C=C3C(=O)NC(=O)S3)OC(O2)(F)F
Compound: 3-[2,4-diamino-7-(3-hydroxyphenyl)-6-pteridinyl]phenol
SMILES: C1=CC(=CC(=C1)O)C2=NC3=C(N=C2C4=CC(=CC=C4)O)N=C(N=C3N)N
Compound: N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
SMILES: CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C
Compound: LSM-5734
SMILES: CC[C@H]1[C@H](OC1=O)[C@@H](C)CC(=C[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)CC)O)C
Compound: LSM-5735
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC
Compound: acetic acid [3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
Compound: (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I
Compound: (3R)-6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C(=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Compound: N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
SMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
Compound: [2-butyl-5-chloro-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNNN4)CO)Cl
Compound: tetracenomycin C
SMILES: COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C
Compound: LSM-5745
SMILES: C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O
Compound: (2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F
Compound: 1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione
SMILES: CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
Compound: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILES: CCN(CC)CCCCNC1=NC=C2CN(C(=O)N(C2=N1)C)C3=C(C(=CC(=C3Cl)OC)OC)Cl
Compound: 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
SMILES: C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]
Compound: N,6,6-trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-ynamine
SMILES: CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21
Compound: N-(1-phthalazinylamino)carbamic acid ethyl ester
SMILES: CCOC(=O)NNC1=NN=CC2=CC=CC=C21
Compound: (1R,5S)-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid
SMILES: CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C
Compound: 2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C
Compound: 2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
SMILES: CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
Compound: (8R,9S,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)O
Compound: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
Compound: 9-[3-[(3S,5R)-3,5-dimethyl-1-piperazinyl]propyl]carbazole
SMILES: C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42
Compound: doxofylline
SMILES: N1(C(N(C2=C(C1=O)N(C=N2)CC3OCCO3)C)=O)C
Compound: sulfuric acid [(8R,9R,13S,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
Compound: LSM-5781
SMILES: C[C@]12C[C@H]([C@H]([C@H](O1)N3C4=CC=CC=C4C5=C6CNC(=O)C6=C7C8=CC=CC=C8N2C7=C53)OC)NC
Compound: LSM-5782
SMILES: C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47
Compound: 1,2,2,6,6-pentamethylpiperidine
SMILES: CC1(CCCC(N1C)(C)C)C
Compound: 4-amino-N-(2-quinoxalinyl)benzenesulfonamide
SMILES: C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N
Compound: 1-(3-chlorophenyl)-3-[5-[2-(4-thieno[3,2-d]pyrimidinylamino)ethyl]-2-thiazolyl]urea
SMILES: C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4
Compound: 2-acetyloxy-4-(trifluoromethyl)benzoic acid
SMILES: CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
Compound: (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione
SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C
Compound: LSM-5799
SMILES: CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
Compound: N-[2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)-1-benzo[h][1,6]naphthyridinyl]phenyl]-2-propenamide
SMILES: CC1=C(C=C(C=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CNN=C5)NC(=O)C=C
Compound: dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium
SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
Compound: LSM-5805
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
Compound: N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl
Compound: 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILES: CC(C)(C)NC[C@H](COC1=CC=CC2=C1CCCC2=O)O
Compound: tetrachlorosalicylanilide
SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1
Compound: (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-1-oxo-2-[[oxo-(2-oxo-1-imidazolidinyl)methyl]amino]-2-phenylethyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
Compound: 2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester
SMILES: C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F
Compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-2-thiazolyl)thio]-1H-1,2,4-triazol-5-one
SMILES: C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]