MonarchInit/C3PO huggingface dataset:
Compound: N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
SMILES: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3
Compound: 2,6-difluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILES: C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)F
Compound: 2-(2,3-dihydro-1H-inden-5-ylamino)-8-fluoro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILES: C1CC2=C(C1)C=C(C=C2)NC3=NN4C(=O)C5=C(C=C(C=C5)F)N=C4S3
Compound: 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILES: C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F
Compound: [4-[2,5-bis(2-furanyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CO4)C5=CC=CO5)C(=O)C6=COC=C6
Compound: LSM-3511
SMILES: C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4
Compound: LSM-3515
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)C4=C(C=C(C=C4)F)F)C5=CC=CC=C5N2)C
Compound: 2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3OC(F)(F)F
Compound: 4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidinyl]thiazole
SMILES: C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br
Compound: acetic acid [2-[anilino(oxo)methyl]phenyl] ester
SMILES: CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2
Compound: LSM-3520
SMILES: COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2
Compound: 2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione
SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO
Compound: 5-amino-2-(1-naphthalenyl)-4-oxazolecarbonitrile
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)N)C#N
Compound: 3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-propenamide
SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OC
Compound: (6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
SMILES: C[C@H](C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C
Compound: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILES: CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
Compound: N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
SMILES: C=CCOC1=CC=CC=C1CN(C2=CC3=C(C=C2)OCO3)C(=O)CCl
Compound: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid
SMILES: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
Compound: N-(6-aminohexyl)-5-chloro-2-naphthalenesulfonamide
SMILES: C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCCCN)C(=C1)Cl
Compound: 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C
Compound: 1-[(5-chloro-1-naphthalenyl)sulfonyl]-1,4-diazepane
SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
Compound: 1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl)[C@@H](C)CO
Compound: 2-benzofurancarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC5=CC=CC=C5O4
Compound: (4-chlorophenyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC=C(C=C3)Cl
Compound: LSM-3537
SMILES: C1=CC(=C(C=C1F)F)C=C2C(=O)N(C(=S)S2)CCC(=O)O
Compound: 6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine
SMILES: CC1=NC(=CS1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: (2S)-4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
SMILES: C[C@H]1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 1-[2-(2,3-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILES: CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=C(C(=CC=C3)Cl)Cl
Compound: sulbactam
SMILES: [H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O
Compound: 5-(benzenesulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide
SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
Compound: LSM-3544
SMILES: CCCCN1C(=O)[C@H]2CC3=C([C@@H](N2C1=O)C4=CC=C(C=C4)OC)NC5=CC=CC=C35
Compound: octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
SMILES: CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
Compound: (2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N
Compound: N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
SMILES: CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4
Compound: 4-[2-[[(3,4-difluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=C(C=C2)F)F
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
Compound: N-(2,3-dihydro-1H-inden-5-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC4=C(CCC4)C=C3)C
Compound: N-cyclopropyl-2-[[5-methyl-2-(4-propoxyphenyl)-4-oxazolyl]methylthio]acetamide
SMILES: CCCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3
Compound: N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILES: C1CCC2=C(C1)C=C(S2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)N5CCCC5
Compound: sulbenicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O
Compound: N2-phenyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine
SMILES: C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CSC3=NN=NN3C4=CC=CC=C4
Compound: LSM-3557
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: N-(4-bromo-2-methylphenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide
SMILES: CC1=C(C=CC(=C1)Br)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C
Compound: (9-oxo-2-fluorenyl)phosphonic acid
SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)P(=O)(O)O
Compound: (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid
SMILES: C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O
Compound: 5-[[2-furanylmethyl(methyl)amino]methyl]-8-quinolinol
SMILES: CN(CC1=C2C=CC=NC2=C(C=C1)O)CC3=CC=CO3
Compound: 6-[(2,4-difluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F
Compound: 1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-3-ethyl-2-benzimidazolone
SMILES: CCN1C2=CC=CC=C2N(C1=O)C3=C(CN(CC3)CC4CCCCCCC4)CO
Compound: 11-[2-[4-(2-aminoethyl)-1-piperazinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES: C1CN(CCN1CCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
Compound: 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoic acid ethyl ester
SMILES: CCOC(=O)C(CC1=CC(=CC(=C1)OC)OC)(CC2=CC(=CC(=C2)OC)OC)C#N
Compound: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILES: C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O
Compound: [4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-thiophenyl)methanone
SMILES: COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=CSC=C5)C6=CC=CC=C6
Compound: 5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
SMILES: CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC
Compound: benzoic acid 8-quinolinyl ester
SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3
Compound: 2-[[4-(2-butoxy-5-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CCCCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 2-[4-[3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol
SMILES: C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
Compound: 6-(1,3-benzodioxol-5-yl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCCO5
Compound: 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5
Compound: 8-hydroxy-5-quinolinecarboxylic acid
SMILES: C1=CC2=C(C=CC(=C2N=C1)O)C(=O)O
Compound: 4-chloro-N-[3-cyano-4-(phenylthio)phenyl]benzamide
SMILES: C1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)C#N
Compound: 2-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1,2-benzothiazol-3-one
SMILES: CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3S2)S(=O)(=O)N4CCCCC4
Compound: 3-furanyl-[4-[2-(3-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC(=CC=C5)OC
Compound: N4-(3-chloro-4-fluorophenyl)-N6-(1-methyl-4-piperidinyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILES: CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
Compound: 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone
SMILES: COC1=C(C=C(C=C1)CCN2C(=CC(=O)NC2=S)N)OC
Compound: 6-[2-[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-oxadiazolidin-3-ylidene]ethylidene]-1-cyclohexa-2,4-dienone
SMILES: C1=CC(=CC=C2NC(=C3C=CC=CC3=O)ON2)C(=O)C=C1
Compound: 6-(3-methylphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: CC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4
Compound: N-[3-[[[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propylamino]-sulfanylidenemethyl]amino]propyl]acetamide
SMILES: CC(=O)NCCCNC(=S)NCCCN(CC1=CC=C(C=C1)Cl)C2=NC=C(C=C2)Br
Compound: (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethoxyimino)-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(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
Compound: N-[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1CC(CCC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)NS(=O)(=O)C4=C(C=CC=C4F)F
Compound: 2-[(3-phenyl-1-indazolyl)methyl]oxazole
SMILES: C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)CC4=NC=CO4
Compound: [4-(2,6-difluorophenyl)sulfonyl-1-piperazinyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILES: C1CN(CCN1C(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: N-(4-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
SMILES: COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4
Compound: 3-[3-(2,4-dichlorophenoxy)propoxy]-6-methyl-2-nitropyridine
SMILES: CC1=NC(=C(C=C1)OCCCOC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
Compound: 9-carbazolyl-(4-methylphenyl)methanone
SMILES: CC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3C4=CC=CC=C42
Compound: 1-amino-4-(1-naphthalenylamino)-9,10-dioxo-2-anthracenesulfonic acid
SMILES: C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
Compound: 5-[[[(4-chloroanilino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=C(C=C3)Cl
Compound: 2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4,5-dichlorobenzoic acid
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Cl)Cl
Compound: 1-(3-aminopropyl)-3-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]thiourea
SMILES: C1=CC(=CC=C1CN(CCCNC(=S)NCCCN)C2=NC=C(C=C2)Br)Cl
Compound: 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O
Compound: Sulconazole nitrate
SMILES: [N+](=O)([O-])O.C1(=CC=C(C=C1)CSC(CN2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
Compound: 1-[4-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N
Compound: LSM-3606
SMILES: CC1=CC=CC=C1CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]ethanol
SMILES: CC(C)N1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO
Compound: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-3-isoxazolyl)urea
SMILES: CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl
Compound: ethyl 3-[4-(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyridin-3-yl]propanoate
SMILES: CCOC(=O)CCC1=CNC=CC1=C2C=CC=C(C2=O)OC
Compound: 6,6-dimethyl-4-oxo-3-(phenylmethylthio)-5,7-dihydro-2-benzothiophene-1-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C2CC(CC(=O)C2=C(S1)SCC3=CC=CC=C3)(C)C
Compound: 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester
SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: 8-hydroxy-5-quinolinecarboxamide
SMILES: C1=CC2=C(C=CC(=C2N=C1)O)C(=O)N
Compound: N2,N2,N9,N9-tetramethyl-11-oxo-5,6-dihydrodibenzo[3,1-b:3',1'-f][7]annulene-2,9-disulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC2=C(CCC3=C(C2=O)C=C(C=C3)S(=O)(=O)N(C)C)C=C1
Compound: N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N
Compound: sulfacetamide sodium anhydrous
SMILES: [Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1
Compound: 2-[[4-(trifluoromethoxy)phenyl]methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILES: C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)OC(F)(F)F
Compound: 5-(1-piperazinylsulfonyl)isoquinoline
SMILES: C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
Compound: 3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide
SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)N4CCCC4)C
Compound: 4-[[6,7-bis(hydroxymethyl)-4-quinazolinyl]amino]phenol
SMILES: C1=CC(=CC=C1NC2=NC=NC3=CC(=C(C=C32)CO)CO)O
Compound: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F
Compound: 5-[(2-methyl-5-nitroanilino)methyl]-2-(methylthio)-4-pyrimidinamine
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])NCC2=CN=C(N=C2N)SC
Compound: LSM-3627
SMILES: C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)NC4=O
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide
SMILES: C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: 4-[[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid
SMILES: C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCCC(=O)NC4=CC(=C(C=C4)C(=O)O)O
Compound: 4-[3-[2-(4-cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILES: CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O
Compound: sulfadiazine
SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Compound: benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: LSM-3632
SMILES: CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC3=CC=CC=C32)C#N
Compound: 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: 6-methoxy-1,1-dioxo-2-[[4-oxo-9-[2-(1-piperidinyl)ethoxy]-2-pyrido[1,2-a]pyrimidinyl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILES: CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC
Compound: 2-bromo-6-[(2,4-difluorophenyl)methyl]-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F)SC(=C2)Br
Compound: 2-furanyl-[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC=C(C=C5)OC
Compound: (3S)-3-cyano-3-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2-methylphenyl)-oxomethyl]amino]-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid
SMILES: CC1=CC=CC=C1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C#N)C(C)(C)C
Compound: 2-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-quinazolinyl]thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=C(C=C5)F)Cl
Compound: N-(2-methoxyphenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide
SMILES: CC(=O)N(C1=CC=CC=C1OC)N=C2C(=O)C3=CC=CC=C3S2
Compound: 4-bromobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)Br
Compound: sulfadoxine
SMILES: COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
Compound: 4-(trifluoromethyl)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)C(F)(F)F
Compound: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide
SMILES: CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Compound: 6-(2-chlorophenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1=CC=C(C(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4)Cl
Compound: 3-[1-[2-(1,3-benzodioxol-5-yl)-1-oxoethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILES: C1CN(CCC1N2C(=O)OC(=N2)C3=CC=CC=C3)C(=O)CC4=CC5=C(C=C4)OCO5
Compound: 4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[3-(methylthio)phenyl]butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC(=CC=C3)SC
Compound: 2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine
SMILES: CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C
Compound: N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide
SMILES: CC(C)[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2
Compound: 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC
Compound: N-[[1H-indol-2-yl(oxo)methyl]amino]carbamic acid (phenylmethyl) ester
SMILES: C1=CC=C(C=C1)COC(=O)NNC(=O)C2=CC3=CC=CC=C3N2
Compound: 5-(phenylmethoxymethyl)-7-(1-pyrrolidinylmethyl)-8-quinolinol
SMILES: C1CCN(C1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O
Compound: 4-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5
Compound: 5-(2,5-difluorophenyl)-N-(2,6-dimethylphenyl)-2-furancarboxamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)F)F
Compound: 2-[[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=C(C=C3)Cl
Compound: N-hydroxy-2-phenylacetamide
SMILES: C1=CC=C(C=C1)CC(=O)NO
Compound: 4-methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
SMILES: CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-]
Compound: N-methyl-N-(1-naphthalenylmethyl)-3-phenyl-2-propen-1-amine
SMILES: CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32
Compound: 4-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
SMILES: CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILES: C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl
Compound: (2R,4S)-4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILES: C1[C@@H](C2=C(C=C(C=C2N[C@H]1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3
Compound: 6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4
Compound: sulfamethizole
SMILES: Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
Compound: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
SMILES: C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,6-trifluorophenyl)sulfonylpiperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=C(C=C4F)F)F
Compound: N'-(3-chlorophenyl)-N-[(3-chlorophenyl)methylidene]methanimidamide
SMILES: C1=CC(=CC(=C1)Cl)C=NC=NC2=CC(=CC=C2)Cl
Compound: N-(3-acetylphenyl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=CC(=C3)C(=O)C)C
Compound: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1COC2=C(C=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N)OC1
Compound: 4-fluorobenzoic acid 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC(=CC=C1C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)F
Compound: [1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]-thiophen-2-ylmethanone
SMILES: C1CN(CCC1C(=O)C2=CC=CS2)C3=C4C=CSC4=NC=N3
Compound: N-(3,3-dimethylbutyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine
SMILES: CC(C)(C)CCNC1=C(N=NC(=N1)C2=CC=CC=N2)C3=CC=CC=C3
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxy-2-thiophenesulfonamide
SMILES: COC1=C(SC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: 6-(2-methyl-3-furanyl)-N-[(5-methyl-2-furanyl)methyl]-4-quinazolinamine
SMILES: CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C
Compound: sulfamethoxazole
SMILES: C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O
Compound: 1-[4-(4-phenylmethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)OCC4=CC=CC=C4
Compound: N-(2,6-dimethylphenyl)-5-(4-methyl-3-thiophenyl)-2-furancarboxamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=CSC=C3C
Compound: N-(2,4-dimethylphenyl)-N'-[(5-methyl-2-furanyl)methylideneamino]butanediamide
SMILES: CC1=CC(=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=C(O2)C)C
Compound: [4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-thiophen-2-ylmethanone
SMILES: CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CS5
Compound: 5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-3,3-dichloro-1H-indol-2-one
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4(Cl)Cl
Compound: 4-[4-(phenylmethyl)-1-piperazinyl]thieno[2,3-d]pyrimidine
SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3
Compound: N4,N6-dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-diamine
SMILES: CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3
Compound: 6-prop-2-enyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine
SMILES: C=CCN1CCC2=C(CC1)SC(=N2)N
Compound: N-(4-ethylphenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide
SMILES: CCC1=CC=C(C=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C
Compound: 2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILES: CCCCOC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4
Compound: 6-(4-fluoro-1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C(=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5)F
Compound: 2-bromo-N-[3-(1-oxopentylamino)phenyl]benzamide
SMILES: CCCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br
Compound: N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide
SMILES: CCC(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CN2
Compound: 5-(3-fluorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)F
Compound: N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cycloheptanecarboxamide
SMILES: CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCCC4
Compound: 6,7-dimethoxy-2-phenylquinoxaline
SMILES: COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC
Compound: [4-(4-phenylphenyl)-1-triazolyl]-(1-pyrrolidinyl)methanone
SMILES: C1CCN(C1)C(=O)N2C=C(N=N2)C3=CC=C(C=C3)C4=CC=CC=C4
Compound: 4-fluoro-N-(3-pyridinyl)benzamide
SMILES: C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)F
Compound: N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
SMILES: CCCCCCCCCCCCCC(=O)N[C@H](C)[C@H](C1=CC=CC=C1)O
Compound: 2-(1-oxooctadeca-9,12-dienylamino)acetic acid
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O
Compound: sulfasalazine
SMILES: OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1
Compound: LSM-3706
SMILES: CC1CCN(CC1)C(=O)CN2C3=C(C=C(C=C3)F)C4=C2C(=O)N5CCCSC5=N4
Compound: 1-[2-[3-(dimethylamino)phenyl]-4-pyrimidinyl]-4-piperidinecarboxamide
SMILES: CN(C)C1=CC=CC(=C1)C2=NC=CC(=N2)N3CCC(CC3)C(=O)N
Compound: 2-[(4-chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILES: C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)Cl
Compound: 7,13-bis[(2-chloro-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILES: C1COCCN(CCOCCOCCN1CC2=C(C=C(C=C2)[N+](=O)[O-])Cl)CC3=C(C=C(C=C3)[N+](=O)[O-])Cl
Compound: 4-[2-phenyl-5,7-bis(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]phenol
SMILES: C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F
Compound: 1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxylic acid
SMILES: CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C(=O)O
Compound: 4-(difluoromethoxy)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)OC(F)F
Compound: LSM-3717
SMILES: CC1=CC(=C(N1C2=CC=CC=C2F)C)C=C3C(=O)N=C(S3)NC
Compound: 1-(5-chloro-1H-indol-3-yl)-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methyl-2-propanamine
SMILES: CC(C)(CC1=CNC2=C1C=C(C=C2)Cl)NCCOC3=CC=CC=C3OCC4CC4
Compound: (3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid ethyl ester
SMILES: CCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC(=C(C=C2)N)Cl
Compound: 7-benzo[a]phenalenone
SMILES: C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O
Compound: 2-[4-(2-furanylmethylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CO3)NC2=O
Compound: 6-phenyl-N-[(3-phenylphenyl)methyl]-3-(2-pyridinyl)-1,2,4-triazin-5-amine
SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
Compound: 6-(3-methoxyphenyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC
Compound: LSM-3727
SMILES: C1=CC=C2C(=C1)C(=C3NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F)C=N2
Compound: 1-[4-[4-(2-methylpropoxy)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CC(C)COC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: 2-(3-methoxyphenyl)-4-propan-2-yloxyquinazoline
SMILES: CC(C)OC1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC
Compound: N-[5-[(2,6-difluorophenyl)sulfonylamino]pentyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCCNS(=O)(=O)C3=C(C=CC=C3F)F
Compound: 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
SMILES: C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]
Compound: 5-(3-phenylmethoxypropyl)-1H-imidazole
SMILES: C1=CC=C(C=C1)COCCCC2=CN=CN2
Compound: phthalylsulfathiazole
SMILES: C1(=C(C=CC=C1)C(=O)O)C(NC2=CC=C(S(NC3=NC=CS3)(=O)=O)C=C2)=O
Compound: N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-triazolyl]methyl]cyclohexanecarboxamide
SMILES: C1CCC(CC1)C(=O)NCC2=CN(N=N2)CC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl
Compound: 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione
SMILES: C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
Compound: 5-(4-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)Br
Compound: 2-(1-naphthalenylmethyl)-4,5-dihydro-1H-imidazole
SMILES: C1CN=C(N1)CC2=CC=CC3=CC=CC=C32
Compound: 2-(4-morpholinyl)-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=CC=C5[N+](=O)[O-])N=CN3C6=CSC=C6
Compound: N-(3,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3)C
Compound: N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCNS(=O)(=O)C3=C(C=CC=C3F)F
Compound: 3-chloro-6-methyl-N-[3-(4-morpholinyl)propyl]-1-benzothiophene-2-carboxamide
SMILES: CC1=CC2=C(C=C1)C(=C(S2)C(=O)NCCCN3CCOCC3)Cl
Compound: 2-(1-piperazinyl)quinoline
SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3C=C2
Compound: 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
Compound: sulfathiazole
SMILES: C=1(C=CC(=CC1)N)S(NC2=NC=CS2)(=O)=O
Compound: 9-acetyloxy-8,10-dichloro-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester
SMILES: CC1=C2C(=C(C(=C1Cl)OC(=O)C)Cl)OC3=C(C(=C(C=C3OC2=O)OC)C(=O)OC)C
Compound: 1-(3,4-dihydroxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
SMILES: CC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O
Compound: (3S)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
SMILES: CC1(C2=C(C[C@H](N1C(=O)CCl)C(=O)OC)C3=CC=CC=C3N2)C
Compound: N-(4-aminobutyl)-2-naphthalenesulfonamide
SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCN
Compound: (1-methyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenylmethanol
SMILES: CN1C=C([N+]2=CC=CC=C12)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: N-[(3-methylphenyl)methyl]-6-(3-pyridinyl)-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4
Compound: 4-fluorobenzoic acid 4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C(C(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)F
Compound: 5-[3-(2,5-dimethyl-1-pyrrolyl)phenyl]-2H-tetrazole
SMILES: CC1=CC=C(N1C2=CC=CC(=C2)C3=NNN=N3)C
Compound: N-(2-hydroxyethyl)eicosa-8,11,14-trienamide
SMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO
Compound: (4-hydroxyphenyl)-(2,4,6-trimethoxyphenyl)methanone
SMILES: COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=C(C=C2)O)OC
Compound: 3-anilino-8-quinolinol
SMILES: C1=CC=C(C=C1)NC2=CN=C3C(=C2)C=CC=C3O
Compound: 4-[(4-chloro-5-dithiazolylidene)amino]benzonitrile
SMILES: C1=CC(=CC=C1C#N)N=C2C(=NSS2)Cl
Compound: 3-amino-5-(1-naphthalenylmethyl)-1H-pyrazole-4-carbonitrile
SMILES: C1=CC=C2C(=C1)C=CC=C2CC3=C(C(=NN3)N)C#N
Compound: LSM-3768
SMILES: CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(C=CC=CC=CC(=O)NC3C(=O)CCC3=O)O
Compound: 2-[[(4-fluorophenyl)-oxomethyl]amino]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)F
Compound: 4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]-oxomethyl]benzonitrile
SMILES: COC1=CC=C(C=C1)C2=C(C3=C(O2)C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)C#N
Compound: N-[3-(4-morpholinylsulfonyl)phenyl]-4-(2-oxo-1-pyrrolidinyl)benzamide
SMILES: C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4
Compound: (3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3[C@H]([C@H]2OC1=O)C(=CC3=O)C)C)O
Compound: sulfentrazone
SMILES: C=1(N(C(N(C2=CC(NS(C)(=O)=O)=C(Cl)C=C2Cl)N1)=O)C(F)F)C
Compound: [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILES: CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)CCC3CCCCC3)[N+](=O)[O-]
Compound: 4-iodo-N-[2-(1-piperidinyl)ethyl]benzamide
SMILES: C1CCN(CC1)CCNC(=O)C2=CC=C(C=C2)I
Compound: (1,2-dimethyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenyl-sulfanylidenephosphorane
SMILES: CC1=C([N+]2=CC=CC=C2N1C)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC4=C(C=C3)OCCO4)C
Compound: 5-[2-(dimethylamino)ethyl]-11-methyl-6-benzo[b][1,4]benzodiazepinone
SMILES: CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C
Compound: 2-(4-morpholinyl)-9-(3-thiophenyl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)C(F)(F)F)N=CN3C6=CSC=C6
Compound: 3-(methylthio)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C2CCCC(=O)C2=C(S1)SC
Compound: 5-[(2-pyridinylamino)methyl]-8-quinolinol
SMILES: C1=CC=NC(=C1)NCC2=C3C=CC=NC3=C(C=C2)O
Compound: 5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(SC=C3C(=N2)C(=O)O)N
Compound: LSM-3788
SMILES: CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45
Compound: 1-amino-4-(4-chloroanilino)-9,10-dioxo-2-anthracenesulfonic acid
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)O)N
Compound: 4-(trifluoromethylthio)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)SC(F)(F)F
Compound: 1-[2-[[(3-chloro-4-methoxyanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC(=C(C=C2)OC)Cl
Compound: 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1H-benzimidazol-2-one
SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
Compound: 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: LSM-3794
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)OC)C5=CC=CC=C5N2)C
Compound: 3-[4-oxo-5-(phenylmethylene)-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester
SMILES: CCCCOC(=O)CCN1C(=O)C(=CC2=CC=CC=C2)SC1=S
Compound: 2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidinamine
SMILES: CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3
Compound: 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-5-dithiazolimine
SMILES: COC1=CC(=C(C=C1N=C2C(=NSS2)Cl)OC)Cl
Compound: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-4-thiazolyl]-4-quinazolinamine
SMILES: CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
Compound: 6-(3-chloroanilino)-9-ethyl-2-purinecarbonitrile
SMILES: CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)Cl)C#N
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-(3-pyridinyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=CN=CC=C5
Compound: N-[1-[(4-bromoanilino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyridinecarboxamide
SMILES: C1CCC(CC1)(C(=O)NC2=CC=C(C=C2)Br)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4
Compound: LSM-3804
SMILES: COC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3CC(=O)CO2)OC)OC)OC
Compound: N,N-diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine
SMILES: CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2
Compound: eicosa-11,14-dienoic acid
SMILES: CCCCCC=CCC=CCCCCCCCCCC(=O)O
Compound: 1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolinyl)ethyl]phenyl]sulfonylurea
SMILES: CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
Compound: (3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethyl)oxypiperidine
SMILES: C1C[C@H](CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide
SMILES: CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC
Compound: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline
SMILES: C1CN(CCN(C1)S(=O)(=O)C2=CC=CC(=C2)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: sulfinpyrazone
SMILES: O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1
Compound: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-yl-4-benzimidazolecarboxamide
SMILES: CC(C)N1C=NC2=C1C=C(C=C2C(=O)N[C@H]3CN4CCC3CC4)Cl
Compound: 1-tert-butyl-5-[[3-[(1-tert-butyl-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl)methyl]-2-fluorophenyl]methyl]-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=C(C(=CC=C3)CN4C=NC5=C(C4=O)C=NN5C(C)(C)C)F
Compound: 2-(6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole
SMILES: CC(C)N1CCC2=C(C1)SC=C2C3=NC4=CC=CC=C4S3
Compound: 6-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-4-quinazolinamine
SMILES: C1CC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: LSM-3822
SMILES: C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
Compound: 2-methoxybenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: COC1=CC=CC=C1C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 2-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylacetamide
SMILES: C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3S2
Compound: 2-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES: COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)OC
Compound: N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide
SMILES: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC=C4
Compound: 1,3-dicyclohexylurea
SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2
Compound: 6-[(2-fluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F
Compound: 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 11-[2-[4-[4-(diethylamino)butyl]-1-piperidinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES: CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
Compound: 6-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CN=CC=C5
Compound: 4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C4=CNN=C4
Compound: 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-pyrano[2,3-h][1]benzopyranone
SMILES: CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=O)C(=C2O)C4=CC=C(C=C4)O)OC)C
Compound: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILES: C1CNCC=C1C2=CNC3=C2NC(=O)C=C3
Compound: N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]cyclohexanecarboxamide
SMILES: CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3CCCCC3)N4CCOCC4
Compound: 2-fluoro-N-(8-hydroxy-5-quinolinyl)benzenesulfonamide
SMILES: C1=CC=C(C(=C1)F)S(=O)(=O)NC2=C3C=CC=NC3=C(C=C2)O
Compound: 2-hydroxy-4-[[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid
SMILES: CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
Compound: LSM-3844
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4OC)C5=CC=CC=C5N2)C
Compound: 6-(3-chlorophenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1=CC(=CC(=C1)Cl)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-1H-indole-5-carboxamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)NC=C3)OCC
Compound: 1-[4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5
Compound: 1-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILES: C1=CC(=CC=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl
Compound: LSM-3853
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CO4)C5=CC=CC=C5N2)C
Compound: 4-[2-(dipropylamino)ethyl]benzene-1,2-diol
SMILES: CCCN(CCC)CCC1=CC(=C(C=C1)O)O
Compound: (4-chlorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone
SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)C3=C4C=CSC4=NC=N3
Compound: 3-(3,4-dimethoxyphenyl)-2-(3-pyridinyl)-2-propenenitrile
SMILES: COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC
Compound: 4-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]benzonitrile
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C#N
Compound: N-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILES: C1CN(CCN1C2=CC=CC=N2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-2-thiophenesulfonamide
SMILES: C1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
Compound: 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C
Compound: 7-[2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]-5-heptenoic acid
SMILES: CCCCC[C@@H](C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O
Compound: (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-yl-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid
SMILES: CC(C)C1=NC(=NC(=C1C=C[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
Compound: N-(5-methyl-3-isoxazolyl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-3-indolyl]sulfonyl]acetamide
SMILES: CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)C(F)(F)F
Compound: N-[4-[[(2-chlorophenyl)-oxomethyl]amino]-3-methoxyphenyl]-2-pyridinecarboxamide
SMILES: COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=C3Cl
Compound: N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamic acid methyl ester
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)NC(=O)OC
Compound: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-spiro[1H-3,1-benzoxazine-4,4'-piperidine]one
SMILES: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F
Compound: 4-[2-(1,3-benzodioxol-5-ylamino)-4-thiazolyl]benzene-1,3-diol
SMILES: C1OC2=C(O1)C=C(C=C2)NC3=NC(=CS3)C4=C(C=C(C=C4)O)O
Compound: 4-[2-[(6-chloro-4-quinazolinyl)amino]ethyl]phenol
SMILES: C1=CC(=CC=C1CCNC2=NC=NC3=C2C=C(C=C3)Cl)O
Compound: 7-bromo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
SMILES: C1CC2=NC3=C(CN2C1)C=C(C=C3)Br
Compound: 1'-(phenylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]
SMILES: C1CC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41
Compound: (2S,4R)-4-hydroxy-1-[(1-methyl-3-indolyl)-oxomethyl]-N-[(2S)-1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide
SMILES: CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
Compound: 5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4
Compound: 4-chloro-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethylbenzenesulfonamide
SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)Cl)C
Compound: 1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine
SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4
Compound: 4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-pyridin-4-yl-2-pyridinyl)butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C4=CC=NC=C4
Compound: N'-(2-pyrrolylidenemethyl)-2-(2,4,6-trichlorophenoxy)acetohydrazide
SMILES: C1=CC(=CNNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)N=C1
Compound: 6-(2,4-dibromoanilino)-2-methyl-5-nitro-1H-pyrimidin-4-one
SMILES: CC1=NC(=O)C(=C(N1)NC2=C(C=C(C=C2)Br)Br)[N+](=O)[O-]
Compound: sulfoglycolithocholic acid
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
Compound: N-[3-chloro-4-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)phenyl]-2-pyridinecarboxamide
SMILES: C1CCC2(CC1)CC(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl
Compound: 4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-methyl-2-pyridinyl)butanamide
SMILES: CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C
Compound: BRL-50481
SMILES: CN(C)S(=O)(=O)C1=C(C)C=CC(=C1)[N+]([O-])=O
Compound: LSM-3888
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)F)C5=CC=CC=C5N2)C
Compound: 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropylpropanamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3CC3
Compound: (5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILES: C1CNC[C@@H](C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3
Compound: (2S)-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: 9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILES: CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C
Compound: 3-(3,4-dihydroxyphenyl)-2-propenoic acid 2-phenylethyl ester
SMILES: C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O
Compound: N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4O3)NC(=O)C
Compound: sulfometuron methyl
SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
Compound: 1-[4-[4-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CN(C)C1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: N-[3,5-dicyano-1-(4-methylphenyl)-6-oxo-4-phenyl-2-pyridinyl]acetamide
SMILES: CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=CC=C3)C#N)NC(=O)C
Compound: N-[(2-fluorophenyl)methyl]-2-thiophenecarboxamide
SMILES: C1=CC=C(C(=C1)CNC(=O)C2=CC=CS2)F
Compound: N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
SMILES: CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCC4
Compound: N-(1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
SMILES: C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC=CS3
Compound: [4-[3-(4-iodophenyl)prop-2-enoyl]phenyl]boronic acid
SMILES: B(C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)I)(O)O
Compound: 7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one
SMILES: CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Compound: 1-[3-(9-carbazolyl)propyl]-4-(2-methoxyphenyl)-4-piperidinol
SMILES: COC1=CC=CC=C1C2(CCN(CC2)CCCN3C4=CC=CC=C4C5=CC=CC=C53)O
Compound: 2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=CC=CC=C5O4
Compound: 3-imidazo[1,2-a]pyridinyl-diphenyl-sulfanylidenephosphorane
SMILES: C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)C3=CN=C4N3C=CC=C4
Compound: sulfonyldimethane
SMILES: CS(C)(=O)=O
Compound: 1-(5-bromo-2-thiazolyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC=C(S2)Br
Compound: 9H-pyrido[3,4-b]indole-3-carboxylic acid propyl ester
SMILES: CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Compound: 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILES: C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2
Compound: 4-oxo-2-(trifluoromethyl)-1H-thieno[3,4-b]pyridine-7-carboxylic acid methyl ester
SMILES: COC(=O)C1=C2C(=CS1)C(=O)C=C(N2)C(F)(F)F
Compound: 2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC=CC=C3F)C(=O)O
Compound: 5-[(2-bromophenyl)methyl]-1-tert-butyl-4-pyrazolo[3,4-d]pyrimidinone
SMILES: CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=CC=CC=C3Br
Compound: (7R,9R)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@](CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
Compound: LSM-3918
SMILES: C1CN(CCN1CCCNC(=O)CN2C3=C(C=CC=N3)N4C=CC=C4C2=O)C5=CC=CC=C5
Compound: 2-methyl-4-phenyl-5-pyridin-4-yloxazole
SMILES: CC1=NC(=C(O1)C2=CC=NC=C2)C3=CC=CC=C3
Compound: 1-[2-[[(2,3-dihydro-1H-inden-5-ylamino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC3=C(CCC3)C=C2
Compound: [4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-pyridinyl)methanone
SMILES: CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CN=CC=C4)C5=CC=C(C=C5)OC
Compound: 3-[1-[[1-(4-chlorophenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILES: C1CN(CCC1N2C(=O)OC(=N2)C3=CC=CC=C3)C(=O)C4(CC4)C5=CC=C(C=C5)Cl
Compound: 1-[5-[3-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CN(C)C1=CC=CC(=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N
Compound: N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2
Compound: 1-[2-[[(2-chloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl
Compound: 5,7-difluoro-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILES: COC1=C(C=C2C(=C1F)C3=C(N2)C(=O)NCC3)F
Compound: 2-[(5-phenyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=C(O4)C=CC(=C5)C6=CC=CC=C6
Compound: 2-[[7-methyl-6-[(phenylmethyl)amino]-2-purinyl]amino]ethanol
SMILES: CN1C=NC2=C1C(=NC(=N2)NCCO)NCC3=CC=CC=C3
Compound: 2-cyclopentyl-5-(prop-2-enylamino)-4-oxazolecarbonitrile
SMILES: C=CCNC1=C(N=C(O1)C2CCCC2)C#N
Compound: (8aR,12aS,13aS)-12-ethylsulfonyl-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILES: CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C=C(C=C4)OC
Compound: LSM-3933
SMILES: CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCO3
Compound: N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: CC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3
Compound: 2-[5-[(3-bromo-8-oxo-7-thiazolo[4,5]imidazo[1,2-b]pyridinylidene)methyl]-2-furanyl]benzoic acid
SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br)C(=O)O
Compound: 2-(4-chlorophenyl)-4-propan-2-yloxyquinazoline
SMILES: CC(C)OC1=NC(=NC2=CC=CC=C21)C3=CC=C(C=C3)Cl
Compound: 3-undecylcyclohexane-1,2,4,5-tetrone
SMILES: CCCCCCCCCCCC1C(=O)C(=O)CC(=O)C1=O
Compound: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2,2-trifluoroacetamide
SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C(F)(F)F
Compound: 6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-3-furanyl)methyl]-4-quinazolinamine
SMILES: CC1=C(C=CO1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5