MonarchInit/C3PO huggingface dataset:
Compound: 4-amino-2-[amino-(methylthio)methylidene]-3-isocyano-4-(methylthio)-3-butenenitrile
SMILES: CSC(=C(C#N)C(=C(N)SC)[N+]#[C-])N
Compound: 2-chloro-N-(5-methyl-3-isoxazolyl)acetamide
SMILES: CC1=CC(=NO1)NC(=O)CCl
Compound: (4-methoxyphenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone
SMILES: COC1=CC=C(C=C1)C(=O)C2CCN(CC2)C3=C4C=CSC4=NC=N3
Compound: dilazep
SMILES: COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1
Compound: PD158780
SMILES: CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)Br
Compound: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILES: C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F
Compound: 3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILES: C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]
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
SMILES: CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=C(C=C2)N)Cl
Compound: 2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone
SMILES: C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)C3=CC(=CC=C3)Cl
Compound: 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
SMILES: CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
Compound: 9-chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILES: C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N
Compound: 9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Compound: 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]-8-quinolinol
SMILES: C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)F
Compound: heptanoic acid (2,2,6,6-tetramethyl-4-piperidinyl) ester
SMILES: CCCCCCC(=O)OC1CC(NC(C1)(C)C)(C)C
Compound: 7,13-bis[[4-(trifluoromethylsulfonyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
SMILES: C1COCCN(CCOCCOCCN1CC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)CC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F
Compound: 6-fluoro-2-phenyl-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)F
Compound: N-(3-chloro-4-fluorophenyl)-6-[4-(diethylaminomethyl)-1-piperidinyl]-4-pyrimido[5,4-d]pyrimidinamine
SMILES: CCN(CC)CC1CCN(CC1)C2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl
Compound: N-[(4-acetamidophenyl)methylideneamino]-2-cyclohexylacetamide
SMILES: CC(=O)NC1=CC=C(C=C1)C=NNC(=O)CC2CCCCC2
Compound: 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
Compound: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CCNC2)C3=NC4=CC=CC=C4S3
Compound: 4-(1H-imidazol-5-ylmethyl)pyridine
SMILES: C1=CN=CC=C1CC2=CN=CN2
Compound: 3-[(4-fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
SMILES: CN1C2=C(C3=C1C(=O)N(C=N3)CC4=CC=C(C=C4)F)SC=C2
Compound: 6-(1-methyl-5-indolyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: CN1C=CC2=C1C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5
Compound: 2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile
SMILES: C1=CC(=C(C=C1C=C(C#N)C#N)O)O
Compound: 6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OCC5CC5
Compound: 4-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-phenyl-5-oxazolone
SMILES: COC1=C(C=C(C(=C1)C=C2C(=O)OC(=N2)C3=CC=CC=C3)F)OCC4=CC=CC=C4
Compound: 1-[4-(4-phenoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)OC4=CC=CC=C4
Compound: 2-(3-nitroanilino)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]
Compound: 3-(3-anilino-3-oxoprop-1-enyl)-4,6-dichloro-1H-indole-2-carboxylic acid
SMILES: C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O
Compound: 4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O)C(F)(F)F
Compound: N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]-1-piperidinyl]ethyl]methanesulfonamide
SMILES: COC1=CC(=C(C=C1C(=O)CCC2CCN(CC2)CCNS(=O)(=O)C)Cl)N
Compound: streptonigrin
SMILES: COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O
Compound: 3-furanyl-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5)C(=O)C6=COC=C6
Compound: 2,4-dimethyl-6-[(2,4,5-trifluorophenyl)methyl]-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC(=C(C=C4F)F)F
Compound: N-[(2R)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CC=CC=C2)C(=O)CCl
Compound: 1,1,1-triphenyl-N-(3-pyridinylmethyl)methanamine
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC4=CN=CC=C4
Compound: 5-chloro-3-ethyl-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide
SMILES: CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl
Compound: 5-(2-chloroethyl)-4-methylthiazole
SMILES: CC1=C(SC=N1)CCCl
Compound: LSM-3111
SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])OC
Compound: (4-bromo-5-methyl-3-isoxazolyl)-[4-(diphenylmethyl)-1-piperazinyl]methanone
SMILES: CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)Br
Compound: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CN=CC=C5
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-fluorophenyl)sulfonylpiperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC=C(C=C2)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: streptozocin
SMILES: CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 2-amino-1-(4-methylphenyl)-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
SMILES: CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=CC=C3)C#N)N
Compound: N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
SMILES: C=CCC1=CC=CC(=CNNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)C1=O
Compound: 4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]benzamide
SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC
Compound: 1-[4-(2,3-dihydrobenzofuran-5-yl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC4=C(C=C3)OCC4
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-furanylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CO4
Compound: [2-hydroxy-4-(4-morpholinyl)phenyl]-phenylmethanone
SMILES: C1COCCN1C2=CC(=C(C=C2)C(=O)C3=CC=CC=C3)O
Compound: (2-methyl-3-imidazo[1,2-a]pyridinyl)-diphenylmethanol
SMILES: CC1=C(N2C=CC=CC2=N1)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5
Compound: 2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: CC1=CC2=C(C=C1)OC(=N2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-2-propenamide
SMILES: C1=CC(=C(C=C1C=C(C#N)C(=O)N)O)O
Compound: 7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILES: CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)OC
Compound: 4-[3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)O)C(C)(C)C
Compound: 2-(2-chlorophenyl)-5-fluoro-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C(=C1)N2C(=O)C3=C(S2)C=CC(=C3)F)Cl
Compound: 2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
SMILES: CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-[(1-methyl-5-tetrazolyl)thio]-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4C(F)(F)F
Compound: 3-furanyl-[4-[2-(2-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: COC1=CC=CC=C1C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6
Compound: 2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-2-propenamide
SMILES: CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)C=C(C#N)C(=O)N
Compound: Ro 25-6981
SMILES: C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1
Compound: 2-(1-oxoeicosa-5,8,11,14-tetraenylamino)acetic acid
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O
Compound: N2,N2-dimethyl-6-[[[1-(1-naphthalenyl)-5-tetrazolyl]thio]methyl]-1,3,5-triazine-2,4-diamine
SMILES: CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43
Compound: 2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate
SMILES: Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1
Compound: strigol
SMILES: [H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CC[C@@H]3O
Compound: N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
Compound: acetic acid [2-[(3R,5S,8S,9S,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] ester
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: N-(4-fluorophenyl)-7-methoxy-2-thieno[2,3-b]quinolinecarboxamide
SMILES: COC1=CC2=NC3=C(C=C2C=C1)C=C(S3)C(=O)NC4=CC=C(C=C4)F
Compound: 3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILES: C1=CC=C2C(=C1)C(=CC3=CC=CN3)C(=O)N2
Compound: 6-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
SMILES: CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)CC4
Compound: N'-[2-(4-iodophenyl)ethyl]carbamimidothioic acid 3-(1H-imidazol-5-yl)propyl ester
SMILES: C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I
Compound: N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyridinecarboxamide
SMILES: C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4
Compound: N-(6-propoxy-1H-benzimidazol-2-yl)carbamic acid methyl ester
SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-N-[(3-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=C(SC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(ON=C4C)C
Compound: 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILES: CCCN1C(=O)C(=CN2C1=NC(=N2)N)C
Compound: Strobamine
SMILES: CN1C2CCC1C1=C(C2)O[C@@H](CC1=O)c1ccccc1
Compound: LSM-3156
SMILES: C1=CC(=C(C(=C1)F)C=CC2=C3C=CC=NC3=C(C=C2)O)F
Compound: 4-methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
SMILES: CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC(=N3)C)[N+](=O)[O-]
Compound: 5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-1H-indole
SMILES: COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)C[S@@](=O)C4=CC=CC=C4
Compound: 1-(3,4-dichlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)thiourea
SMILES: C1=CC(=C(C=C1NC(=S)NC2=NN=C(S2)C3=CC=NC=C3)Cl)Cl
Compound: 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
Compound: N'-acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILES: CC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl
Compound: 1-[4-(4-tert-butylphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: LSM-3164
SMILES: C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C(C=CC3=C54)C(=O)O
Compound: (2S)-2-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]-2-phenylacetamide
SMILES: C1=CC=C(C=C1)[C@@H](C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CN3)N
Compound: strobopinin
SMILES: Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1
Compound: (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C
Compound: 2-(4-chlorophenyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)Cl
Compound: 4-[[6,7-bis(hydroxymethyl)-4-quinazolinyl]amino]-2-bromophenol
SMILES: C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)CO)CO)Br)O
Compound: (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-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)C=CC6=CC(=C(C(=C6)OC)OC)OC
Compound: N-(3-chloro-4-fluorophenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
SMILES: C1=CC(=C(C=C1NC2=NN=C(S2)C3=CC=NC=C3)Cl)F
Compound: 2-(trifluoromethyl)-10H-phenothiazine
SMILES: C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C(F)(F)F
Compound: 4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: COC1=CC=CC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: 4-morpholinyl-(3,4,5-trimethoxyphenyl)methanone
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2
Compound: 1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
SMILES: C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide
SMILES: COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: 6-[4-(3-chlorophenyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione
SMILES: C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC(=CC=C4)Cl
Compound: N-[4-[1-(acetylhydrazinylidene)ethyl]phenyl]cyclopropanecarboxamide
SMILES: CC(=NNC(=O)C)C1=CC=C(C=C1)NC(=O)C2CC2
Compound: 1-[4-(4-bromophenyl)-2-thiazolyl]-N-(3-phenylpropyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)NCCCC2=CC=CC=C2)C3=NC(=CS3)C4=CC=C(C=C4)Br
Compound: 1-[(4-chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
SMILES: CC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
Compound: 2-(2,4-dichlorophenyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=C(C=C(C=C3)Cl)Cl
Compound: 2-[[4-(5-chloro-2-ethoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILES: C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CN=C(C=C4)Cl
Compound: N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=CC=CC=C5N4)N=CN3C6=CSC=C6
Compound: 2-[5-[(2,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILES: C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=C(C=C(C=C4)Cl)Cl
Compound: Stypandrol
SMILES: CC(=O)c1c(C)cc2ccc(-c3ccc4cc(C)c(C(C)=O)c(O)c4c3O)c(O)c2c1O
Compound: 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC
Compound: 1-(6,8-difluoro-2-methyl-4-quinolinyl)-3-[4-(dimethylamino)phenyl]urea
SMILES: CC1=NC2=C(C=C(C=C2C(=C1)NC(=O)NC3=CC=C(C=C3)N(C)C)F)F
Compound: 2-(dichloromethyl)-4-(ethylthio)-6-phenyl-1,3,5-triazine
SMILES: CCSC1=NC(=NC(=N1)C(Cl)Cl)C2=CC=CC=C2
Compound: 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid
SMILES: CN(CC[C@H](C1=CC=C(C=C1)F)OC2=CC=C(C=C2)C3=CC=CC=C3)CC(=O)O
Compound: 10-[3-[4-(2-chloroethyl)-1-piperazinyl]propyl]-2-(trifluoromethyl)phenothiazine
SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCCl
Compound: 1-(2,4-difluorophenyl)-5-[[[methylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-4-pyrazolecarboxylic acid methyl ester
SMILES: CNC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC
Compound: 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
Compound: 2-[[3-(3-oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylamino]benzoic acid
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O
Compound: 3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide
SMILES: CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC
Compound: 4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide
SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)CCCC(=O)NC3=CC=C(C=C3)O)F
Compound: styraxin
SMILES: COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)c1ccc2OCOc2c1
Compound: 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole
SMILES: C1CC1C2=CC=CC=C2OCC3=NCCN3
Compound: N-(2-furanylmethyl)-6-(3-methoxyphenyl)-N-methyl-4-quinazolinamine
SMILES: CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC
Compound: 4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone
SMILES: C1=CC(=O)C=CC1=C2NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F
Compound: 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-8-pyrano[3,2-g][1]benzopyranone
SMILES: CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C
Compound: 2-[(1-methyl-2-benzimidazolyl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
SMILES: CN1C2=CC=CC=C2N=C1NC3=NC4(CCCC4)C5=C(N3)CCCC5=O
Compound: LSM-3212
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)F)C5=CC=CC=C5N2)C
Compound: LSM-3213
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)OC)C5=CC=CC=C5N2)C
Compound: 2-thiophenecarboxylic acid 4-[[5-(2-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=CC=C2C=C(C=CC2=C1)C3=NN=C(O3)SCC#CCOC(=O)C4=CC=CS4
Compound: 6-[2-[4-[(4-fluorophenyl)-phenylmethylidene]-1-piperidinyl]ethyl]-7-methyl-5-thiazolo[3,2-a]pyrimidinone
SMILES: CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3
Compound: 2,4-dimethyl-6-phenyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)C4=CC=CC=C4
Compound: 3-(2-methylpropyl)-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione
SMILES: CC(C)CN1C(=O)C=C(NC1=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
Compound: 3-nitropropanoic acid [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris(3-nitro-1-oxopropoxy)-2-oxanyl]methyl ester
SMILES: C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]
Compound: 6-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
SMILES: CC1=C2C(=C3C=C(C=CC3=N2)OC)CCN1
Compound: 1-[4-(3,4,5-trimethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: COC1=CC(=CC(=C1OC)OC)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: 6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC(F)F)OCC5CC5
Compound: 4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
SMILES: C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 6-[4-(2,6-difluorophenyl)sulfonylcyclohexyl]sulfonyl-2,3-dihydro-1,4-benzodioxin
SMILES: C1CC(CCC1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline
SMILES: C1CN=C(N1)C2=NC3=CC=CC=C3C=C2
Compound: 2-chloro-6-(4-piperidinylthio)pyridine
SMILES: C1CNCCC1SC2=NC(=CC=C2)Cl
Compound: LSM-3233
SMILES: C1CCC2=C(C1)C3=C4N2CCNCC4=CC=C3
Compound: 3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILES: COC1=CC=C(C=C1)C(=C2C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC
Compound: 5-(2-chlorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Cl
Compound: N-(2-methoxyphenyl)-4,6-bis(4-morpholinyl)-1,3,5-triazin-2-amine
SMILES: COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4
Compound: (1-methyl-3-indolyl)-diphenyl-sulfanylidenephosphorane
SMILES: CN1C=C(C2=CC=CC=C21)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 6-[[[1-(4-chlorophenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
SMILES: CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=C(C=C3)Cl
Compound: 1-[2-(4-hydroxyphenoxy)ethyl]-4-[(4-methylphenyl)methyl]-4-piperidinol
SMILES: CC1=CC=C(C=C1)CC2(CCN(CC2)CCOC3=CC=C(C=C3)O)O
Compound: latrepirdine
SMILES: CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C
Compound: 5-(2-fluorophenyl)-8-quinolinol
SMILES: C1=CC=C(C(=C1)C2=C3C=CC=NC3=C(C=C2)O)F
Compound: 2-(2-methyl-8-phenylmethoxy-3-imidazo[1,2-a]pyridinyl)acetonitrile
SMILES: CC1=C(N2C=CC=C(C2=N1)OCC3=CC=CC=C3)CC#N
Compound: 5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furancarboxamide
SMILES: CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CC=C(O4)C5=CC(=CC=C5)Cl
Compound: 2-(2-chloro-4-fluorophenoxy)-N-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILES: C1=CC(=C(C=C1C2=NN=C(O2)NC(=O)COC3=C(C=C(C=C3)F)Cl)F)F
Compound: 2-[[4-(2-phenoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3OC4=CC=CC=C4
Compound: 4-[4-(4-methylphenyl)sulfonyl-1-piperidinyl]-2-thiophen-2-ylquinazoline
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-4-quinazolinamine
SMILES: COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5
Compound: N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester
SMILES: C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1
Compound: N-(4-methylphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3S2
Compound: 3-(4,5-dihydro-1H-imidazol-2-yl)isoquinoline
SMILES: C1CN=C(N1)C2=CC3=CC=CC=C3C=N2
Compound: 4-fluorobenzoic acid 4-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1=COC(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F
Compound: 2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]ethanol
SMILES: C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3
Compound: (1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
SMILES: C[C@H](C=C[C@H](C1CC1)O)[C@H]2CC[C@@H]3[C@@]2(CCCC3=CC=C4C[C@H](C[C@@H](C4=C)O)O)C
Compound: Subaphyllin
SMILES: COc1cc(\C=C\C(=O)NCCCCN)ccc1O
Compound: 2-[[cyclohexyl(oxo)methyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester
SMILES: C1CCC(CC1)C(=O)NCC(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl
Compound: 4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-dithiazolimine
SMILES: CC1=NN=C(O1)N=C2C(=NSS2)Cl
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC=C4)C=CS3)OCC
Compound: 5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
Compound: 4-[(2-amino-3,5-dibromophenyl)methylamino]-1-cyclohexanol
SMILES: C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O
Compound: 5-(3-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)OC
Compound: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
SMILES: C1=CC=C2C(=C1)NC(=N2)CCNC(=O)COC3=CC=CC=C3Br
Compound: 3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
SMILES: CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C
Compound: 2-[(2,6-dichlorophenyl)methylideneamino]guanidine
SMILES: C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl
Compound: (2-methyl-3-imidazo[1,2-a]pyridinyl)-diphenyl-sulfanylidenephosphorane
SMILES: CC1=C(N2C=CC=CC2=N1)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: (-)-Hygroline
SMILES: C[C@@H](O)C[C@H]1CCCN1C
Compound: suberic acid
SMILES: OC(=O)CCCCCCC(O)=O
Compound: 1-[4-(3-hydroxy-2-methoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-piperidinyl]ethanone
SMILES: CC(=O)N1CCC(CC1)(C2=CC(=C(C=C2)OC)O)C3=C(C(=CC=C3)O)OC
Compound: 4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid
SMILES: C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC=CC(=C4)C5=CC=C(C=C5)C(=O)O
Compound: 1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)Br
Compound: 6-(3-furanyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4
Compound: 1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F
Compound: 6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC5CCCC5
Compound: LSM-3277
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)OC)C5=CC=CC=C5N2)C
Compound: 1-phenyl-1-cyclohexanecarboxylic acid 2-(4-morpholinyl)ethyl ester
SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
Compound: 2-(2,3-dihydroindol-1-yl)-N-(phenylmethyl)-4-quinazolinamine
SMILES: C1CN(C2=CC=CC=C21)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5
Compound: 6-(3-furanyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
SMILES: CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4
Compound: 4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC(=CC=C1C2=NOC(=N2)C3=CC=C(C=C3)F)C(=O)O
Compound: 9-ethyl-6-[2-(3-pyridinyl)ethylamino]-2-purinecarbonitrile
SMILES: CCN1C=NC2=C1N=C(N=C2NCCC3=CN=CC=C3)C#N
Compound: 4-chloro-N-[(1R,2S)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide
SMILES: C1CC[C@@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3
Compound: 4-(3,4-dimethoxyphenyl)pyridine
SMILES: COC1=C(C=C(C=C1)C2=CC=NC=C2)OC
Compound: 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]sulfonyl]benzonitrile
SMILES: C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC(=C4)C#N
Compound: N-[3-oxo-3-(4-pyridin-4-yl-1-piperazinyl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILES: C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43
Compound: N-[3-(N-(2-chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide
SMILES: C1=CC(=CC=C1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]
Compound: 2-diethoxyphosphoryl-9-fluorenone
SMILES: CCOP(=O)(C1=CC2=C(C=C1)C3=CC=CC=C3C2=O)OCC
Compound: 2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine
SMILES: C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N
Compound: 6-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: C1=CC(=CC(=C1)Cl)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4
Compound: N'-[(4-chlorophenyl)-oxomethyl]-2-thiophen-2-yl-4-thiazolecarbohydrazide
SMILES: C1=CSC(=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=C(C=C3)Cl
Compound: 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: CC(C)OC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 5-chloro-4-(4-ethoxyphenoxy)-2-(4-methylphenyl)-3-pyridazinone
SMILES: CCOC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C)Cl
Compound: 3,4,5-trifluorobenzoic 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)F)F)F
Compound: 7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dimethylpurine-2,6-dione
SMILES: CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=CC(=CC=C4)Cl
Compound: 4-methoxy-2-(4-propoxyphenyl)quinazoline
SMILES: CCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC
Compound: 3-[1-[oxo-(1-phenylcyclopropyl)methyl]-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=CC=C5
Compound: N-(4-bromo-2-pyridinyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)Br
Compound: 1-[5-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide
SMILES: CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N
Compound: cyclohexyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
SMILES: CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5CCCCC5
Compound: 6-(1,3-benzodioxol-5-yl)-N-[2-(2-furanyl)ethyl]-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCCC5=CC=CO5
Compound: 1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane
SMILES: C1CN(CCN(C1)S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 2-bromo-N-[3-(1-oxobutylamino)phenyl]benzamide
SMILES: CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br
Compound: 4-methylsulfonylbenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide
SMILES: CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
Compound: 6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine
SMILES: CN(CC1=CC=CS1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5
Compound: 4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester
SMILES: CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
Compound: 3-(4-chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide
SMILES: COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)Cl
Compound: 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(4-morpholinyl)-3-pyrazolecarboxamide
SMILES: CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
Compound: LSM-3319
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4Cl)C5=CC=CC=C5N2)C
Compound: 3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile
SMILES: CC(C)(C)C1=CC(=CC(=C(N)S)C#N)C=C(C1=O)C(C)(C)C
Compound: 1-(3,4-dihydroxyphenyl)-2-(2-ethyl-1-imidazolyl)ethanone
SMILES: CCC1=NC=CN1CC(=O)C2=CC(=C(C=C2)O)O
Compound: 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone
SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Compound: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide
SMILES: CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
Compound: 2,3,4,5-tetrabromo-6-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid
SMILES: C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=C2C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O
Compound: 7-amino-N-cyclohexyl-N,1-dimethyl-2-thiazolo[3,2-a]benzimidazolecarboxamide
SMILES: CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)N(C)C4CCCCC4
Compound: 4-(4-phenoxy-1-piperidinyl)thieno[2,3-d]pyrimidine
SMILES: C1CN(CCC1OC2=CC=CC=C2)C3=C4C=CSC4=NC=N3
Compound: N-[1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinyl]carbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)Br
Compound: 6,6-dimethyl-3-(methylthio)-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
SMILES: CC1(CC2=C(SC(=C2C(=O)C1)SC)C(=O)O)C
Compound: 1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-benzimidazolyl)ethanone
SMILES: CC1=NC2=CC=CC=C2N1CC(=O)C3=CC(=C(C=C3)O)O
Compound: 6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole
SMILES: C1=CC2=C(C=C1F)NC(=N2)COCC3=NC4=C(N3)C=C(C=C4)F
Compound: 1-(benzenesulfonyl)-2-benzimidazolamine
SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
Compound: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethyl-1-benzimidazolyl]ethanone
SMILES: CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
Compound: [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-methylammonium
SMILES: CC[N+](C)(CC)CC(=O)NC1=C(C=CC=C1C)C
Compound: N-[2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILES: CC(=O)NC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 4-(trifluoromethoxy)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)F
Compound: 2-[[1-[(3-fluorophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide
SMILES: CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)F
Compound: (2,5-dihydroxy-N-methylanilino)-oxidoammonium
SMILES: CN(C1=C(C=CC(=C1)O)O)[NH2+][O-]
Compound: 2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32
Compound: [5-[1-(phenylmethyl)-3-indazolyl]-2-furanyl]methanol
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO
Compound: 3-chloro-N-methyl-N-[4-(1-pyrrolidinyl)but-2-ynyl]benzamide
SMILES: CN(CC#CCN1CCCC1)C(=O)C2=CC(=CC=C2)Cl
Compound: 1-(3-bromophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILES: C1CN(CCN1S(=O)(=O)C2=CC(=CC=C2)Br)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
Compound: 5-(phenylmethoxymethyl)-7-(1-piperidinylmethyl)-8-quinolinol
SMILES: C1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O
Compound: (5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILES: C=CCN1CCC2=C(C(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)O)Br
Compound: 6-bromo-N-(3,4-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILES: CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=C3C(=C2)OCC(=O)N3)Br)C
Compound: (2R)-2-[[oxo-(2-phenyl-4-quinolinyl)methyl]amino]-2-phenylacetic acid methyl ester
SMILES: COC(=O)[C@@H](C1=CC=CC=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4
Compound: N-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC(=CC=C3)Cl
Compound: [1-[3-(4-fluorophenoxy)propyl]-4-piperidinyl]-diphenylmethanol
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)F
Compound: 5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
SMILES: CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C
Compound: succinimide
SMILES: O=C1CCC(=O)N1
Compound: N-(3-acetamidophenyl)-3-chlorobenzamide
SMILES: CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)Cl
Compound: 8,10-dichloro-3,9-dimethoxy-1,4,7-trimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester
SMILES: CC1=C2C(=C(C(=C1Cl)OC)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)OC)C)OC2=O
Compound: N-(2,4-dimethylphenyl)-N'-(2-furanylmethylideneamino)butanediamide
SMILES: CC1=CC(=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=CO2)C
Compound: (3S)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: CC(C)C[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2
Compound: SB225002
SMILES: OC1=C(NC(=O)NC2=CC=CC=C2Br)C=CC(=C1)[N+]([O-])=O
Compound: N2,N2-dimethyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine
SMILES: CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=CC=C3
Compound: 4-fluorobenzoic 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)F
Compound: 5-(2-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Br
Compound: 6-(4-methoxyphenyl)-3-(3-thiophenyl)pyrazolo[1,5-a]pyrimidine
SMILES: COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CSC=C4)N=C2
Compound: 1-[4-(3-propan-2-yloxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CC(C)OC1=CC=CC(=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: Succinyl proline
SMILES: OC(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Compound: LSM-3375
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4)C5=CC=CC=C5N2)C
Compound: N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILES: CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Compound: 3-furanyl-[4-[2-(3-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: COC1=CC=CC(=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6
Compound: 2-(2-phenylethylthio)-3-pyridinecarboxylic acid
SMILES: C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O
Compound: 4-[3-(1H-imidazol-5-yl)propyl]piperidine
SMILES: C1CNCCC1CCCC2=CN=CN2
Compound: 7-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl-(phenylmethyl)amino]methyl]-4-oxo-5-thieno[2,3-b]pyridinecarboxylic acid propan-2-yl ester
SMILES: CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5
Compound: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C
Compound: N-[[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
SMILES: CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
Compound: ethyl 4-[2-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoate
SMILES: CCOC(=O)C1=CC=C(C=C1)N2C=CC=C2C=C3C(=O)NC(=O)N3
Compound: 1-[2-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone
SMILES: CC(=O)C1=CC=CC=C1C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C
Compound: N-succinylsulfathiazole
SMILES: OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Compound: LSM-3388
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)F)C5=CC=CC=C5N2)C
Compound: N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
SMILES: C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=S)NC4=CC=C(C=C4)Cl
Compound: LSM-3390
SMILES: CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4)C5=CC=CC=C5N2)C
Compound: 5-amino-3-(1-naphthalenylmethyl)-1-propan-2-yl-4-pyrazolecarbonitrile
SMILES: CC(C)N1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N
Compound: acetic acid [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] ester
SMILES: CC(=O)N1CCC(=CC1)C2=CC(=C(C=C2)OC(=O)C)OC
Compound: 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Compound: 2-(3,7,11-trimethyldodeca-2,6,10-trienylthio)acetic acid
SMILES: CC(=CCCC(=CCCC(=CCSCC(=O)O)C)C)C
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-naphthalenesulfonamide
SMILES: C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O
Compound: N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
SMILES: CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC
Compound: 4-methyl-3-[(3-methyl-5-nitro-4-imidazolyl)thio]-1,2,4-triazole
SMILES: CN1C=NC(=C1SC2=NN=CN2C)[N+](=O)[O-]
Compound: 4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: COC1=CC=CC=C1C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: 3-(11-dibenzo[1,2-a:1',2'-e][7]annulenylidene)-N-methyl-1-propanamine
SMILES: CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
Compound: N-(3-acetamidophenyl)-4-methoxybenzamide
SMILES: CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)OC
Compound: 2-chloro-7-methoxy-10H-phenothiazine
SMILES: COC1=CC2=C(C=C1)NC3=C(S2)C=CC(=C3)Cl
Compound: 6-(3-methylphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: CC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4
Compound: 1-[4-(4-propan-2-yloxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CC(C)OC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4,6-dimethyl-2-pyridinyl)-1-piperazinecarbothioamide
SMILES: CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl)C
Compound: N-(4-chlorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)NC3=CC=C(C=C3)Cl
Compound: N-(1H-indol-5-yl)-2-thiophenecarboxamide
SMILES: C1=CSC(=C1)C(=O)NC2=CC3=C(C=C2)NC=C3
Compound: 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILES: CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C
Compound: (3-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC(=CC=C4)Cl
Compound: 2-[(2-methyl-4-pyridinyl)methyl]-1-oxo-8-(2-pyrimidinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester
SMILES: CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC
Compound: [6-iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-3-indolyl]-(4-methoxyphenyl)methanone
SMILES: CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC
Compound: LSM-3417
SMILES: C1=CN(C(=C1)C=C2C(=O)N(C(=O)N2)CC(=O)O)C3=CC=C(C=C3)P(=O)(O)O
Compound: 6-(3-methoxyphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
SMILES: COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4
Compound: N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
SMILES: CC1=CC2=CC=CC=C2N3C1=NN=C3SCC(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC
Compound: 3-pyridin-4-yl-8-quinolinol
SMILES: C1=CC2=CC(=CN=C2C(=C1)O)C3=CC=NC=C3
Compound: 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid but-2-ynyl ester
SMILES: CC#CCOC(=O)C1=CCCN(C1)C
Compound: eicosa-11,14,17-trienoic acid
SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O
Compound: 3,4,6-trimethoxy-5-oxo-8-benzo[7]annulenecarboxylic acid methyl ester
SMILES: COC1=C(C2=C(C=C1)C=C(C=C(C2=O)OC)C(=O)OC)OC
Compound: 2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxoethyl]amino]acetic acid
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC(=O)O)CC(=O)O
Compound: octadeca-9,12-dienamide
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)N
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid
SMILES: C1=CC=C(C=C1)[C@H](CNCCOC2=CC=C(C=C2)CC(=O)O)O
Compound: (3S,3aR,4S,9aS,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: 3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid
SMILES: CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl
Compound: 4-fluorobenzoic acid 4-[[5-(4-chlorophenyl)-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)Cl
Compound: 5-[3-(dimethylamino)propoxy]-N-(4-methoxyphenyl)-2-(phenylmethyl)-3-pyrazolecarboxamide
SMILES: CN(C)CCCOC1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)OC)CC3=CC=CC=C3
Compound: acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester
SMILES: CC1=C2C(=C3C=C(C=CC3=N1)S(=O)(=O)N4CCOCC4)C(=O)N(C2=O)CCOC(=O)C
Compound: 3-furanyl-[4-[3-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-1-piperazinyl]methanone
SMILES: COC1=CC=C(C=C1)C2=C3C(=CC(=NC3=NN2)N4CCN(CC4)C(=O)C5=COC=C5)C(F)(F)F
Compound: 1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILES: CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)OC)[C@@H](C)CO
Compound: 3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone
SMILES: COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4
Compound: 3-chloro-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
SMILES: C1COCCN1CCCNC(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)Cl
Compound: N-cyclopropyl-2-[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
SMILES: CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3
Compound: 3-furanyl-[4-(5-methyl-2-phenyl-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
Compound: [5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol
SMILES: CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO
Compound: LSM-3450
SMILES: CC(C)(C)S(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC=C2)C#N
Compound: N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=C(C(=CC=C4)F)C(=O)N3C5=CC=CC=C5
Compound: 4-tert-butyl-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]benzamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C3=NNN=N3
Compound: 3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OCC5CC5
Compound: 2-chloro-N-(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILES: CCC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1NC(=O)CCl
Compound: 1-[4-[5-(2-furanyl)-2-(3-methoxyphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)OC)C5=CC=CO5
Compound: 1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide
SMILES: CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5
Compound: 2-(2,4-dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
SMILES: CC1=CC(=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)F)C
Compound: benzoic acid [2-methyl-2-(propylamino)propyl] ester
SMILES: CCCNC(C)(C)COC(=O)C1=CC=CC=C1
Compound: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2-dihydropyrazol-3-ylidene]-4-ethyl-3-hydroxy-1-cyclohexa-2,4-dienone
SMILES: CCC1=CC(=C2C(=C(NN2)C)C3=CC4=C(C=C3)OCCO4)C(=O)C=C1O
Compound: LSM-3463
SMILES: CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)C4=C(C=CC(=C4)F)F)C5=CC=CC=C5N2)C
Compound: N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3S2
Compound: 3-diphenylphosphoryl-1,2-dimethylindole
SMILES: CC1=C(C2=CC=CC=C2N1C)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO
Compound: 4-[[(4-ethylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
SMILES: CCC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(CC3=CC=CC=C3)C(C)C
Compound: 4-[2-(1-hexyl-2-pyridin-1-iumyl)ethenyl]-N,N-dimethylaniline
SMILES: CCCCCC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C
Compound: 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol
SMILES: CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
Compound: 6-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)[N+](=O)[O-]
Compound: 1-[[4-(3-thiophenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILES: C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CSC=C4
Compound: 5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)S(=O)(=O)C
Compound: 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILES: CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl
Compound: sufentanil
SMILES: CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC
Compound: (3R,5S)-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: 2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethanol
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3C(F)(F)F
Compound: 4-fluorobenzoic acid 4-[[5-(2-chlorophenyl)-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)Cl
Compound: 2-[5-[[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: CC1=CC=C(C=C1)C2=NN(C=C2C=C3C(=O)N(C(=S)S3)CCS(=O)(=O)O)C4=CC=CC=C4
Compound: 4-chloro-N-[(1S,2S)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide
SMILES: C1CC[C@@H]([C@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3
Compound: (3S)-3-[[[(2S)-1-[(2S)-2-[[(3-chloro-4-methoxyphenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid
SMILES: CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=C(C=C2)OC)Cl
Compound: naphthalene-1,2,4-trione
SMILES: C1C(=O)C2=CC=CC=C2C(=O)C1=O
Compound: 5-[3-[[amino(2,2,2-trifluoroethylimino)methyl]amino]-1-pyrazolyl]pentanamide
SMILES: C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N
Compound: 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
SMILES: CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N
Compound: 5-(4-chlorophenyl)-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)Cl
Compound: Sufentanil citrate
SMILES: C(CC(O)=O)(CC(O)=O)(C(O)=O)O.C1=CC=CC(=C1)N(C2(CCN(CC2)CCC3=CC=CS3)COC)C(=O)CC
Compound: N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(3-pyridinyl)-4-quinolinecarboxamide
SMILES: CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C
Compound: LSM-3488
SMILES: C1=CC2=CC(=C3NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F)C(=O)C=C2C=C1
Compound: 6,7,8-trimethoxy-1-benzopyran-2-one
SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC
Compound: N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]acetamide
SMILES: CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3
Compound: 1-butyl-3-[(2-hydroxyphenyl)hydrazinylidene]-2-indolone
SMILES: CCCCN1C2=CC=CC=C2C(=NNC3=CC=CC=C3O)C1=O
Compound: 4-methoxy-N1,N3-bis(3-pyridinylmethyl)benzene-1,3-dicarboxamide
SMILES: COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3
Compound: 5-amino-1-(2-hydroxyethyl)-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile
SMILES: C1=CC=C2C(=C1)C=CC=C2CC3=NN(C(=C3C#N)N)CCO
Compound: 4-(5-ethoxy-3-pyridinyl)-N-methyl-3-buten-1-amine
SMILES: CCOC1=CN=CC(=C1)C=CCCNC
Compound: 2-methyl-6-(2-phenylethenyl)pyridine
SMILES: CC1=CC=CC(=N1)C=CC2=CC=CC=C2
Compound: N-diaminophosphoryl-4-fluorobenzamide
SMILES: C1=CC(=CC=C1C(=O)NP(=O)(N)N)F
Compound: 1-[(4-chlorophenyl)methyl]-3-indazolecarboxylic acid
SMILES: C1=CC=C2C(=C1)C(=NN2CC3=CC=C(C=C3)Cl)C(=O)O
Compound: 1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-4-quinolinyl)urea
SMILES: CC1=NC2=CC=CC=C2C(=C1)NC(=O)NC3=C(C=CC(=C3)Cl)OC