MonarchInit/C3PO huggingface dataset:
Compound: N-[4-cyano-2-(1-naphthalenyl)-5-oxazolyl]acetamide
SMILES: CC(=O)NC1=C(N=C(O1)C2=CC=CC3=CC=CC=C32)C#N
Compound: 3-[(2-hydroxyphenyl)hydrazinylidene]-1-prop-2-enyl-2-indolone
SMILES: C=CCN1C2=CC=CC=C2C(=NNC3=CC=CC=C3O)C1=O
Compound: [[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
SMILES: C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)F
Compound: octadeca-9,12-dienoic acid
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Compound: N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3
Compound: LSM-2183
SMILES: C1CN(CCN1CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=CC=C(C=C5)F
Compound: spectinomycin dihydrochloride
SMILES: Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Compound: [4-(2,5-diphenyl-7-pyrazolo[1,5-a]pyrimidinyl)-1-piperazinyl]-(3-furanyl)methanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=COC=C6
Compound: 2-[5-[(5,7-dimethyl-1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-2-furanyl]benzoic acid
SMILES: CC1=CC(=C2C(=C1)N3C(=O)C(=CC4=CC=C(O4)C5=CC=CC=C5C(=O)O)SC3=N2)C
Compound: 4-(6-methoxy-2-naphthalenyl)-N,N-diphenyl-1-triazolecarboxamide
SMILES: COC1=CC2=C(C=C1)C=C(C=C2)C3=CN(N=N3)C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 1-(6-chloro-2-pyridinyl)-4-piperidinamine
SMILES: C1CN(CCC1N)C2=NC(=CC=C2)Cl
Compound: (2R)-4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one
SMILES: COC1=CC(=O)O[C@H](C1)C=CC2=CC=CC=C2
Compound: 2-(4-morpholinyl)-4-benzo[h][1]benzopyranone
SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
Compound: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](C1=CC=CC=C1)O
Compound: 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(F)(F)F)C
Compound: 3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILES: COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC
Compound: 4-chloro-2-[[oxo-(4-propan-2-ylphenyl)methyl]amino]benzoic acid
SMILES: CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
Compound: spectinomycin hydrochloride hydrate
SMILES: O.O.O.O.O.Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Compound: N-(2-hydroxyethyl)eicosa-5,8,11-trienamide
SMILES: CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO
Compound: 2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILES: CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F
Compound: 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole
SMILES: C1CNCC2=C1C(=CS2)C3=NC4=CC=CC=C4S3
Compound: 5-(2,5-dichlorophenyl)-N-(2,6-diethylphenyl)-2-furancarboxamide
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl
Compound: 3-chloro-6-(1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine
SMILES: C1CN(CCN1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl
Compound: (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILES: CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCOCC2)[N+](=O)[O-]
Compound: rhaponticin
SMILES: [H]C(=C([H])C1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C(OC)C(O)=C1
Compound: 4-(phenylmethyl)-1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinol
SMILES: C1CN(CCC1(CC2=CC=CC=C2)O)C3=C4C=CSC4=NC=N3
Compound: N-[(3R)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CCCCN)C(=O)CCl
Compound: 7-chloro-3-[cyclopropyl(oxo)methyl]-4-hydroxy-1H-quinolin-2-one
SMILES: C1CC1C(=O)C2=C(C3=C(C=C(C=C3)Cl)NC2=O)O
Compound: (8R)-8-ethyl-4-methyl-2-phenyl-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
SMILES: CC[C@@H]1CN2C(=N1)C3=C(N=C(N3)C4=CC=CC=C4)N(C2=O)C
Compound: lasalocid
SMILES: [H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C(O)=O)C(O)=C(C)C=C1
Compound: 4-fluorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
SMILES: CC(=NOC(=O)C1=CC=C(C=C1)F)C2=NC=CS2
Compound: N-[4-[[[6-(3,5-dimethyl-4-isoxazolyl)-4-quinazolinyl]amino]methyl]phenyl]acetamide
SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=C(C=C4)NC(=O)C
Compound: GW405833
SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=C(Cl)C(Cl)=CC=C1)C(C)=C2CCN1CCOCC1
Compound: 2-(2-chlorophenyl)-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-4-quinolinecarboxamide
SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5Cl
Compound: N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine
SMILES: C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=CC6=CC=CC=C6C=C5N4)N=CN3C7=CSC=C7
Compound: 1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarbonitrile
SMILES: C1CN(CCC1C#N)C2=NC(=CS2)C3=CC=C(C=C3)Br
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid 3-phenylprop-2-enyl ester
SMILES: C1=CC=C(C=C1)C=CCOC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: [4-[5-chloro-2-(3-chlorophenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)Cl)C(=O)C5=CC=CC=C5
Compound: 1-cyano-3-[2-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]ethyl]-2-methylguanidine
SMILES: CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]-2-propenamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: (7S)-7-acetamido-1,2,3-trimethoxy-6,7-dihydro-5H-dibenzo[5,3-b:1',2'-e][7]annulene-9-carboxylic acid
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)C(=O)O)OC)OC)OC
Compound: 2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzamide
SMILES: CC(C)(CO)NC(=O)C1=CC(=C(C=C1F)OC)OC
Compound: 5,7-diethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-2-one
SMILES: CCC1=NC(=C2CCC(=O)N(C2=C1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CC
Compound: 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]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=CC6=C(C=C5)OCCO6)[C@@H](C)CO
Compound: N-[[1H-benzimidazol-2-yl(oxo)methyl]amino]carbamic acid (phenylmethyl) ester
SMILES: C1=CC=C(C=C1)COC(=O)NNC(=O)C2=NC3=CC=CC=C3N2
Compound: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine
SMILES: C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC=CC4=CC=CC=C4
Compound: 5-amino-1-ethyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile
SMILES: CCN1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N
Compound: 2-(4,5-dihydro-1H-imidazol-2-yl)quinoxaline
SMILES: C1CN=C(N1)C2=NC3=CC=CC=C3N=C2
Compound: Sphagnum acid
SMILES: OC(=O)C\C(c1ccc(O)cc1)=C/C(O)=O
Compound: 2-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)prop-1-enyl]pyridine
SMILES: CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3
Compound: diphenyl-[1-(phenylmethyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-sulfanylidenephosphorane
SMILES: C1=CC=C(C=C1)CN2C=C([N+]3=CC=CC=C23)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 1-[4-(4-aminophenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)N
Compound: 10-(3-aminopropyl)-3,4-dimethyl-9-acridinone
SMILES: CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C
Compound: 2,3-dimethoxy-N-[4-(1-piperidinyl)phenyl]aniline
SMILES: COC1=CC=CC(=C1OC)NC2=CC=C(C=C2)N3CCCCC3
Compound: acetic acid [4-(5,7-diacetyloxy-4-oxo-1-benzopyran-2-yl)phenyl] ester
SMILES: CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C
Compound: 5-nitro-6-(2-propan-2-ylphenyl)sulfonyl-8-quinolinamine
SMILES: CC(C)C1=CC=CC=C1S(=O)(=O)C2=C(C3=C(C(=C2)N)N=CC=C3)[N+](=O)[O-]
Compound: 2-[4-[4-(4-carbamimidoylphenyl)-1-piperazinyl]-1-piperidinyl]acetic acid
SMILES: C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O
Compound: 2-amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
SMILES: CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=C(C=C3)Cl)C#N)N
Compound: 1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Compound: 2-amino-1-methyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
SMILES: CN1C(=C(C(=C(C1=O)C#N)C2=CC=CC=C2)C#N)N
Compound: SL-327
SMILES: C1(=CC=CC=C1C(F)(F)F)C(C#N)=C(N)SC2=CC=C(C=C2)N
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide
SMILES: C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: [4-(diphenylmethyl)-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone
SMILES: CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
Compound: LSM-2257
SMILES: CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)C=C3C(=O)N(C(=NCCOC)S3)C
Compound: 5-(2-propoxyphenyl)-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILES: CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2
Compound: 2-[[4-(2-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: (2R)-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: 2-amino-1-(2-methylphenyl)-4-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
SMILES: CC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)N)C3=CC=CC=C3C)C#N
Compound: 1-adamantanecarboxylic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester
SMILES: C1C2CC3(CC1CC(C3)C2)C(=O)OCC(=O)NCC4=CC=CO4
Compound: N-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide
SMILES: CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F)C
Compound: 2-(4,6-dimethyl-2-pyrimidinyl)-4-[(4-fluorophenyl)thio]-5-methyl-3-pyrazolamine
SMILES: CC1=CC(=NC(=N1)N2C(=C(C(=N2)C)SC3=CC=C(C=C3)F)N)C
Compound: LSM-2268
SMILES: CC(=CC1=CC2=CC=CC=C2O1)C3NC4=CC=CC5=C4C(=CC=C5)N3
Compound: abexinostat
SMILES: CN(C)CC1=C(OC2=CC=CC=C12)C(=O)NCCOC1=CC=C(C=C1)C(=O)NO
Compound: 3,5-diamino-N-[amino-[(2,4-dichlorophenyl)methylimino]methyl]-6-chloro-2-pyrazinecarboxamide
SMILES: C1=CC(=C(C=C1Cl)Cl)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N
Compound: 4-(3-chlorophenyl)-1,7-diethyl-2-pyrido[2,3-d]pyrimidinone
SMILES: CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl
Compound: N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)NCC#C
Compound: 2-(methylthio)-4-phenyl-6-propan-2-yl-1,3,5-triazine
SMILES: CC(C)C1=NC(=NC(=N1)C2=CC=CC=C2)SC
Compound: (8-hydroxy-5-quinolinyl)-oxidoammonium
SMILES: C1=CC2=C(C=CC(=C2N=C1)O)[NH2+][O-]
Compound: 5-(4-chlorophenyl)-4-methyl-3-[1-(2-phenylethyl)-4-piperidinyl]isoxazole
SMILES: CC1=C(ON=C1C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=C(C=C4)Cl
Compound: (5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
SMILES: CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N
Compound: 2-[[4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-1-oxobutyl]amino]benzoic acid methyl ester
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC=CC=C3C(=O)OC
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC=CC=C2)OCC
Compound: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Compound: (8R)-7-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-13,14-diol
SMILES: CCCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
Compound: N2,N9-dimethyl-11-oxo-5,6-dihydrodibenzo[3,1-b:3',1'-f][7]annulene-2,9-disulfonamide
SMILES: CNS(=O)(=O)C1=CC2=C(CCC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC)C=C1
Compound: 2-[[4-(3-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: COC1=CC=CC(=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 2-[[1-[(3-chlorophenyl)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)Cl
Compound: 4-[4-(phenylmethyl)-1-piperidinyl]thieno[2,3-d]pyrimidine
SMILES: C1CN(CCC1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3
Compound: 3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone
SMILES: CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
Compound: 6-(2-chlorophenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl
Compound: LSM-2293
SMILES: C1=CC=C(C(=C1)C=CC2=C3C=CC=NC3=C(C=C2)O)F
Compound: N,N-dicyclohexyl-5-propyl-3-isoxazolecarboxamide
SMILES: CCCC1=CC(=NO1)C(=O)N(C2CCCCC2)C3CCCCC3
Compound: 2-(3-chloro-4-fluorophenoxy)-N-[(3S)-1-(cyclopropylmethyl)-3-piperidinyl]acetamide
SMILES: C1C[C@@H](CN(C1)CC2CC2)NC(=O)COC3=CC(=C(C=C3)F)Cl
Compound: N-benzyl-N-[(2-indol-2-ylidene-3H-1,3,4-thiadiazol-5-yl)methyl]-1-phenylmethanamine
SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC3=NNC(=C4C=C5C=CC=CC5=N4)S3
Compound: N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Compound: 4-amino-3-[4-[4-[(1-amino-4-sulfo-2-naphthalenyl)azo]-3-methylphenyl]-2-methylphenyl]azo-1-naphthalenesulfonic acid
SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N
Compound: 2,6-dibromo-3-[2-(2,4-dichlorophenoxy)ethoxy]pyridine
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCOC2=C(N=C(C=C2)Br)Br
Compound: N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
SMILES: C1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=CS3)F
Compound: LY-165163
SMILES: NC1=CC=C(CCN2CCN(CC2)C2=CC=CC(=C2)C(F)(F)F)C=C1
Compound: 2-[3-(3-methoxyphenyl)-1-indazolyl]acetic acid methyl ester
SMILES: COC1=CC=CC(=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC
Compound: (1,2-dimethyl-3-indolyl)-diphenyl-sulfanylidenephosphorane
SMILES: CC1=C(C2=CC=CC=C2N1C)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-[methyl-(phenylmethyl)amino]ethyl]benzamide
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(C)CC3=CC=CC=C3
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-2-propenamide
SMILES: C1=CC=C(C=C1)CCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Compound: 3-[5-[[3-(4-methoxy-2-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid
SMILES: CC1=C(C=CC(=C1)OC)C2=NN(C=C2C=C3C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4
Compound: IKK16
SMILES: O=C(N1CCC(CC1)N1CCCC1)C1=CC=C(NC2=NC=CC(=N2)C2=CC3=CC=CC=C3S2)C=C1
Compound: (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(4-quinolinyl)methanol
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
Compound: 4-(4-hydroxy-2,6-dimethylheptan-4-yl)-N,N-diphenyl-1-triazolecarboxamide
SMILES: CC(C)CC(CC(C)C)(C1=CN(N=N1)C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3)O
Compound: 3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone
SMILES: C1CN(CC2=CC=CC=C21)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
Compound: (1R,2R)-2-(4-phenyl-1-piperidinyl)-1-cyclohexanol
SMILES: C1CC[C@H]([C@@H](C1)N2CCC(CC2)C3=CC=CC=C3)O
Compound: 5-[2-(2,6-difluorophenyl)ethyl]-8-quinolinol
SMILES: C1=CC(=C(C(=C1)F)CCC2=C3C=CC=NC3=C(C=C2)O)F
Compound: 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
SMILES: CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC
Compound: 1-[5-[4-(methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CSC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N
Compound: 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-9-xanthenyl)benzoic acid
SMILES: C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O
Compound: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CN(CC2)C(=O)C)C3=NC4=CC=CC=C4S3
Compound: N-(4-bromophenyl)-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)Br
Compound: cyclobutanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: C1CC(C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 4-ethyl-4-methylpiperidine-2,6-dione
SMILES: CCC1(CC(=O)NC(=O)C1)C
Compound: Spicatin
SMILES: C\C=C(/CO)C(=O)OC\C(=C/C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: 3-(4-methylphenyl)sulfonyl-2-propenenitrile
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C=CC#N
Compound: N-[(4-methyl-2-thiophenyl)methyl]-6-(3-pyridinyl)-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4
Compound: (6-chloro-1H-benzimidazol-2-yl)-(4-methyl-1-piperazinyl)methanone
SMILES: CN1CCN(CC1)C(=O)C2=NC3=C(N2)C=C(C=C3)Cl
Compound: 1-[(3,4-dichlorophenyl)methyl]indole-2,3-dione
SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC(=C(C=C3)Cl)Cl
Compound: [4-[bis(4-methoxyphenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone
SMILES: CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)[N+](=O)[O-]
Compound: 1-propan-2-yl-5-benzotriazolecarboxylic acid
SMILES: CC(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1
Compound: 2-(2-amino-5,6-dichloro-1-benzimidazolyl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine
SMILES: COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC(=C(C=C5N=C4N)Cl)Cl
Compound: (3S)-3-cyano-3-[[[(2S)-1-[(2S)-3,3-dimethyl-1-oxo-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]butyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic 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)C(F)(F)F
Compound: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol
SMILES: C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Compound: 4-iodobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester
SMILES: CC(=NOC(=O)C1=CC=C(C=C1)I)C2=NC=CS2
Compound: Spinasaponin A
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: 3-(3,8-dinitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C2=C(CCC3=C1C=CC(=C3)[N+](=O)[O-])C=C(C=C2)[N+](=O)[O-]
Compound: N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide
SMILES: CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2
Compound: (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
SMILES: CN1C[C@@H](C[C@H]1CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC)O
Compound: 5-[4-phenyl-5-(trifluoromethyl)-2-thiophenyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES: C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F
Compound: benzoic acid [5-amino-1-(4-methoxyphenyl)sulfonyl-3-pyrazolyl] ester
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CC=C3)N
Compound: 2-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=CC=CO5)C6=CC=CC=C6
Compound: (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILES: C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
Compound: N-(1H-benzimidazol-2-yl)carbamic acid ethyl ester
SMILES: CCOC(=O)NC1=NC2=CC=CC=C2N1
Compound: 4-amino-5-chloro-2-methoxybenzoic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl
Compound: (5E)-5-(1,2-dihydrotetrazol-5-ylidene)quinolin-8-one(5Z)-5-(1,2-dihydrotetrazol-5-ylidene)quinolin-8-one
SMILES: C1=CC2=C(C(=O)C=CC2=C3NNN=N3)N=C1
Compound: Spinoside A
SMILES: CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O
Compound: acetic acid [6-ethyl-2-methyl-3-(1-methyl-2-benzimidazolyl)-4-oxo-1-benzopyran-7-yl] ester
SMILES: CCC1=C(C=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4N3C)OC(=O)C
Compound: N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester
SMILES: CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
Compound: 4-[(1-hydroxy-2-naphthalenyl)hydrazinylidene]-7-nitro-3-oxo-1-naphthalenesulfonic acid
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C(=CC3=O)S(=O)(=O)O
Compound: 1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-2-phenothiazinyl]ethanone
SMILES: CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO
Compound: LSM-2356
SMILES: CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)C=CC3=CC=CC=C3)C
Compound: 4-methyl-N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4
Compound: 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILES: CN1C2=C(CCNCC2)C3=CC=CC=C31
Compound: (8R)-7-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol
SMILES: CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
Compound: 2-bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methylpyridine
SMILES: CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2)Cl)Cl)Br
Compound: spinosyn A
SMILES: [H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
Compound: 3-phenyl-1H-benzofuro[3,2-c]pyrazole
SMILES: C1=CC=C(C=C1)C2=NNC3=C2OC4=CC=CC=C43
Compound: LSM-2364
SMILES: CC1=CC(=C(N1CC2=CC=CC=C2)C)C=C3C(=O)N(C(=NC)S3)C
Compound: N-(2-ethoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
SMILES: CCOC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4
Compound: 1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
SMILES: C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N
Compound: 2-(3,4-dichlorophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]ethanamine
SMILES: CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2
Compound: [4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone
SMILES: COC1=CC=CC(=C1)C2=NC3=CC(=NN3C(=C2)N4CCN(CC4)C(=O)C5=COC=C5)C6=CC(=CC=C6)Cl
Compound: 6-(3-furanyl)-N-methyl-N-[(3-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=C(SC=C1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=COC=C4
Compound: LSM-2372
SMILES: CC1=CC(=C(N1C2=C(C=C(C=C2)Cl)F)C)C=C3C(=O)N(C(=NC)S3)C
Compound: N-[[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1CC(CCC1CNS(=O)(=O)C2=CC3=C(C=C2)OCCO3)NS(=O)(=O)C4=C(C=CC=C4F)F
Compound: 4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide
SMILES: COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N
Compound: spinosyn B
SMILES: [H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@H](NC)[C@@H](C)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
Compound: N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-2-naphthalenecarboxamide
SMILES: COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3
Compound: 2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
Compound: 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
Compound: acetic acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester
SMILES: CC(=O)OCCNC(=O)C1=CN=CC=C1
Compound: N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide
SMILES: CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C
Compound: 1-[4-(4-bromophenyl)-2-thiazolyl]-N-(phenylmethyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)NCC2=CC=CC=C2)C3=NC(=CS3)C4=CC=C(C=C4)Br
Compound: carbamimidothioic acid 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester
SMILES: C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
Compound: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2,2-trifluoroacetamide
SMILES: C1CNCC2=C1C(=C(S2)NC(=O)C(F)(F)F)C3=NC4=CC=CC=C4S3
Compound: (2-methyl-1-propyl-3-indolyl)-(1-naphthalenyl)methanone
SMILES: CCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C
Compound: N-(3,4-dimethylphenyl)-N'-[(5-nitro-2-furanyl)methylideneamino]butanediamide
SMILES: CC1=C(C=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])C
Compound: spinosyn D
SMILES: [H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
Compound: 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid
SMILES: COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC
Compound: 3-(1-methyl-4-piperidinyl)-1H-indol-5-ol
SMILES: CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O
Compound: N-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide
SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3
Compound: LSM-2392
SMILES: CC1=CC=C(C=C1)CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45
Compound: 1-[4-(4-ethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide
SMILES: CCOC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N
Compound: 4-[3-(5-bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine
SMILES: CCCOC1=C(C=C(C=C1)Br)C2=C(NC(=C2)C3=CC=C(C=C3)Cl)C4=CC=NC=C4
Compound: octadeca-6,9,12-trienoic acid
SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)O
Compound: 1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene
SMILES: CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC
Compound: 2-(3-chloro-4-fluorophenoxy)-N-[(3S)-1-(3,3-dimethylbutyl)-3-piperidinyl]acetamide
SMILES: CC(C)(C)CCN1CCC[C@@H](C1)NC(=O)COC2=CC(=C(C=C2)F)Cl
Compound: spiperone
SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Compound: (3S)-3-cyano-3-[[[(2S)-1-[(2S)-2-[[(3,5-dichlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic 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(=CC(=C2)Cl)Cl
Compound: 1-[[2-(4-chlorophenyl)-5-methyl-4-oxazolyl]methyl]-N-[2-(dipropylamino)ethyl]-4-piperidinecarboxamide
SMILES: CCCN(CCC)CCNC(=O)C1CCN(CC1)CC2=C(OC(=N2)C3=CC=C(C=C3)Cl)C
Compound: N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine
SMILES: CCN(C1=CC=CC=C1)C2=CC(=[N+](C(=N2)C)C)NC
Compound: 5-[(2-chloroanilino)methyl]-8-quinolinol
SMILES: C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)Cl
Compound: N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide
SMILES: CC(=O)NC1=C(C2=C(S1)CNCCC2)C3=NC4=CC=CC=C4S3
Compound: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pentynamide
SMILES: CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)CCC#C
Compound: 7-[(1S,2S,3R,4R)-3-[(3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]-5-heptenoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CC=CCCCC(=O)O)CO2)O
Compound: 4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC(=CC(=C1)F)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O
Compound: N-methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine
SMILES: CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2
Compound: 4,4,4-trifluoro-1-butanesulfonic acid
SMILES: C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
Compound: Spiradine A
SMILES: C[C@]12CN3C4C5C[C@@H]6C(=C)C[C@]55C[C@]3(O)[C@H]1[C@@]4(CCC2)[C@@H]5C6=O
Compound: 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide
SMILES: CC1=CC(=C(C=C1)C)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC=CC=C3C4=CC=CC=C4)Cl
Compound: N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
SMILES: CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN
Compound: 6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-fluorophenyl)-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=C4F)OCC5CC5
Compound: 4-cyanobenzoic 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)C#N
Compound: N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
SMILES: CCC1=C(C(=CC=C1)CC)NC2=NCCN2
Compound: 2-[(2-bromophenyl)methoxy]benzoic acid
SMILES: C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br
Compound: 4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid
SMILES: C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)C(=O)O
Compound: 1-(phenylmethyl)-4-(4-phenyl-1-piperazinyl)pyrazolo[3,4-d]pyrimidine
SMILES: C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3C=NN4CC5=CC=CC=C5
Compound: 7-(4-fluorophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
SMILES: CC1=NC2=C(C=NN2C(=C1)C3=CC=C(C=C3)F)C4=CC=CC=C4
Compound: Spiramine A
SMILES: CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]11[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H](O3)N3CCO[C@H]53)[C@@H]1C2
Compound: 2-[[4-(4-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
SMILES: COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO
Compound: 4-(3,4-dichlorophenyl)-N-(4,6-dimethyl-2-pyridinyl)-1-piperazinecarbothioamide
SMILES: CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C
Compound: 3-[3-(hydroxyamino)-1H-indol-2-yl]-2-indolone
SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO
Compound: [4-(7-chloro-4-quinolinyl)-1-piperazinyl]-(3,4-dichlorophenyl)methanone
SMILES: C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC(=C(C=C4)Cl)Cl
Compound: 10-methyl-3-phenothiazinamine
SMILES: CN1C2=C(C=C(C=C2)N)SC3=CC=CC=C31
Compound: N-[2-(4-morpholinyl)ethyl]-6,7-dihydro-5H-benzo[2,3]cyclohepta[2,4-d]pyridazin-3-amine
SMILES: C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCN4CCOCC4
Compound: 6-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione
SMILES: C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
Compound: 4-methoxybenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: COC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43
Compound: 2-chloro-N-heptyl-N-(3-methylphenyl)acetamide
SMILES: CCCCCCCN(C1=CC=CC(=C1)C)C(=O)CCl
Compound: 3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid
SMILES: C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O
Compound: 2-chloro-6-(1-piperazinyl)pyrazine
SMILES: C1CN(CCN1)C2=CN=CC(=N2)Cl
Compound: 4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
SMILES: C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N
Compound: 5-nitro-2-phenyl-1,2-benzothiazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)[N+](=O)[O-]
Compound: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]acetamide
SMILES: CC(C)N1CCC2=C(CC1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C
Compound: 5-(2-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4OC
Compound: 3-oxo-2-phenyl-1,2-benzothiazole-5-carbonitrile
SMILES: C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)C#N
Compound: 4-[4-(3,5-dimethylphenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline
SMILES: CC1=CC(=CC(=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5)C
Compound: LSM-2450
SMILES: C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F)C#N
Compound: N'-benzoyl-2-phenyl-4-thiazolecarbohydrazide
SMILES: C1=CC=C(C=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3
Compound: SU4312
SMILES: N1C(C(C2=C1C=CC=C2)=CC=3C=CC(=CC3)N(C)C)=O
Compound: Spirasine I
SMILES: CC1=C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCCN4[C@@H]5C2C[C@H]1C[C@]36O
Compound: (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Compound: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide
SMILES: C1=CSC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
Compound: 2-(2-amino-1-benzimidazolyl)-N-(phenylmethyl)-4-quinazolinamine
SMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)N4C5=CC=CC=C5N=C4N
Compound: N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILES: CCN(CC)CCNC(=O)COC1=CC=C(C=C1)OC
Compound: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indolyl)-2-oxoacetamide
SMILES: CN1C=C(C2=CC=CC=C21)C(=O)C(=O)N[C@H]3CN4CCC3CC4
Compound: 4-[[4-(4-chlorophenyl)-2-thiazolyl]amino]phenol
SMILES: C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl
Compound: (3S)-4-oxo-3-propan-2-yl-3-(3-thiophenyl)diazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CSC=C2
Compound: N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCCCNS(=O)(=O)C3=C(C=CC=C3F)F
Compound: 3,4-dichloro-N-methyl-N-[(1R,2S)-2-(1-pyrrolidinyl)cyclohexyl]benzamide
SMILES: CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl
Compound: N'-[(2-chlorophenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide
SMILES: C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3Cl
Compound: Spiredine
SMILES: C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21
Compound: 2-[5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O
Compound: 5-(2,5-dichlorophenyl)-N-(2,6-dimethoxyphenyl)-2-furancarboxamide
SMILES: COC1=C(C(=CC=C1)OC)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl
Compound: 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]-2-butyn-1-ol
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCO
Compound: N-[2-[1-[2-(7-quinolinyloxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
SMILES: C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CCOC4=CC5=C(C=CC=N5)C=C4
Compound: 3-diphenylphosphoryl-2-methylimidazo[1,2-a]pyridine
SMILES: CC1=C(N2C=CC=CC2=N1)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: xylazine
SMILES: C=1(C=CC=C(C1NC2=NCCCS2)C)C
Compound: 2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILES: CC1=C(C=CC(=C1)OCC(=O)NC2=NC=NN2)Cl
Compound: 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
SMILES: COC1=CC=CC=C1C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O
Compound: N-(4-hydroxyphenyl)eicosa-5,8,11,14-tetraenamide
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O
Compound: Spirodilactone
SMILES: O=C1CCC2(O1)OC(=O)c1ccccc21
Compound: 5-chloro-4-(4-methoxyphenoxy)-2-(3-methyl-4-propan-2-ylphenyl)-3-pyridazinone
SMILES: CC1=C(C=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C(C)C
Compound: N'-benzoyl-2-(3-pyridinyl)-4-thiazolecarbohydrazide
SMILES: C1=CC=C(C=C1)C(=O)NNC(=O)C2=CSC(=N2)C3=CN=CC=C3
Compound: 5-[4-[(2-methyl-4-thiazolyl)methylamino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C
Compound: 3-(3,5-dichlorophenyl)-2-(3-pyridinyl)-2-propenenitrile
SMILES: C1=CC(=CN=C1)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N
Compound: 4-(4-morpholinyl)-N-phenyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
SMILES: C1CCN(C1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCOCC4
Compound: 7-amino-4-chloro-3-methoxy-2-benzopyran-1-one
SMILES: COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl
Compound: N'-[(2-methoxyphenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide
SMILES: COC1=CC=CC=C1C(=O)NNC(=O)C2=CSC(=N2)N3CCOCC3
Compound: 4-(3,5-difluoroanilino)-6-(2,2-difluoroethylamino)-1,3,5-triazine-2-carbonitrile
SMILES: C1=C(C=C(C=C1F)F)NC2=NC(=NC(=N2)C#N)NCC(F)F
Compound: 1-[(4-methylphenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
SMILES: CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)C5=CC=CC=C5C
Compound: 8-phenyl-2-(1-piperazinyl)-1-benzopyran-4-one
SMILES: C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
Compound: spirolucidine
SMILES: [H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O
Compound: 6-(1,3-benzodioxol-5-yl)-N-(2-thiazolylmethyl)-4-quinazolinamine
SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=NC=CS5
Compound: 6-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-hydroxyhexanamide
SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO
Compound: N-[4-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide
SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)Cl
Compound: 4-[5-(2-fluorophenyl)-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)F
Compound: 4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILES: CCC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
Compound: 1-(3,4-dihydroxyphenyl)-2-(4-methyl-1-pyrazolyl)ethanone
SMILES: CC1=CN(N=C1)CC(=O)C2=CC(=C(C=C2)O)O
Compound: 5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol
SMILES: C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O
Compound: N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide
SMILES: CC1=CC(=NC=C1)NC(=S)N2CCC(CC2)NC3=CC=CC(=C3)C(F)(F)F
Compound: 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILES: CC(=CCN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)Cl
Compound: N,N'-bis(diphenylmethyl)ethane-1,2-diamine
SMILES: C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1
Compound: spironolactone
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O
Compound: N-[2-[[11-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)NCCNS(=O)(=O)C1=CC2=C(C=C1)N(C3=C(C=CC=N3)NC2=O)C(=O)CN4CCN(CC4)C
Compound: 6-(3,5-dimethyl-4-isoxazolyl)-N-[(3-methoxyphenyl)methyl]-4-quinazolinamine
SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4=CC(=CC=C4)OC
Compound: [4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone
SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5)C(=O)C6=CC=CC=C6
Compound: 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILES: C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O
Compound: bis(3-fluorobenzylidene)hydrazine
SMILES: C1=CC(=CC(=C1)F)C=NN=CC2=CC(=CC=C2)F
Compound: 2-(1-naphthalenylamino)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide
SMILES: C1=CC=C2C(=C1)C=CC=C2NCC(=O)NN=CC3=CC=C(O3)[N+](=O)[O-]
Compound: 2-[[3-(3,4-dichlorophenyl)-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)Cl)Cl
Compound: N-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILES: C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)F
Compound: 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid prop-2-ynyl ester
SMILES: CN1CCC=C(C1)C(=O)OCC#C
Compound: 2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(dimethylamino)-4-oxazolecarbonitrile
SMILES: CN(C)C1=C(N=C(O1)C2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl)C#N
Compound: spiroxamine
SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
Compound: 2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile
SMILES: C1=CC=C(C(=C1)CSC2=NC3=NC=C(C=C3N2)Br)C#N
Compound: 6-chloro-N2-cyclopentyl-N4-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
SMILES: C1CCC(C1)NC2=NC(=NC(=N2)NC3=CC(=CC(=C3)F)F)Cl
Compound: LSM-2525
SMILES: CN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC
Compound: 3-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(=CC=C4)F
Compound: 1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydropyridin-6-one
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
Compound: 5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=CC=CC=C5O4
Compound: 3-[[(2R)-2-[2-(4-methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl]sulfonyl]phenol
SMILES: CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O
Compound: 2-(3-chlorophenyl)-1,2-benzothiazol-3-one
SMILES: C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)Cl
Compound: 2-chloro-N-(2-phenyl-5-propyl-3-pyrazolyl)acetamide
SMILES: CCCC1=NN(C(=C1)NC(=O)CCl)C2=CC=CC=C2
Compound: 4-chloro-3-(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)Cl)C(F)(F)F
Compound: sporidesmin A
SMILES: [H][C@]12N(C)C3=C(C=C(Cl)C(OC)=C3OC)[C@@]1(O)[C@@H](O)[C@@]13SS[C@@](C)(N(C)C1=O)C(=O)N23
Compound: 6-(3,5-difluoroanilino)-9-ethyl-2-purinecarbonitrile
SMILES: CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC(=C3)F)F)C#N
Compound: LSM-2536
SMILES: CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC
Compound: 2-(4-chloro-2-methylphenoxy)-N'-(2-pyrrolylidenemethyl)acetohydrazide
SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)NNC=C2C=CC=N2
Compound: N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)NCCC1=NN=C(O1)S(=O)(=O)CC2=C(C=C(C=C2)Cl)Cl
Compound: 3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purine-2,6-dione
SMILES: CC(C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C
Compound: 4-[2-[[(4-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=C(C=C2)F
Compound: (4S,5R)-N-(4-bromophenyl)-3-oxo-4,5-diphenyl-1-pyrazolidinecarboxamide
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4
Compound: N-[(5-nitro-2-furanyl)methylideneamino]carbamic acid methyl ester
SMILES: COC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]
Compound: 4-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]butyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCCCCOC(=O)C4=CC=C(C=C4)F
Compound: 4-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILES: CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC(=C(C=C2OC)Cl)OC
Compound: Spruceanol
SMILES: Cc1c(O)cc2c(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)c1C=C
Compound: N-[5-(2-imidazo[1,2-a]pyrimidinyl)-2-methoxyphenyl]-2-methylpropanamide
SMILES: CC(C)C(=O)NC1=C(C=CC(=C1)C2=CN3C=CC=NC3=N2)OC
Compound: 5,7-dimethyl-N-(3,4,5-trimethoxyphenyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC(=C(C(=C3)OC)OC)OC)C
Compound: 2-(4-fluorophenyl)-6-methoxy-1,3-benzothiazole
SMILES: COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)F
Compound: 2-phenyl-1,2-benzoxazol-3-one
SMILES: C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3O2
Compound: 3-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]-2-methyl-4-pyrido[1,2-a]pyrimidinone
SMILES: CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
Compound: 3-furanyl-[4-[2-(4-methoxyphenyl)-5,6-dimethyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone
SMILES: CC1=C(N2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C)N4CCN(CC4)C(=O)C5=COC=C5
Compound: 6-(2-chlorophenyl)-N-(2-furanylmethyl)-N-methyl-4-quinazolinamine
SMILES: CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl
Compound: 3-[1-[[1-(4-methoxyphenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILES: COC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5
Compound: 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
SMILES: COC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O
Compound: LSM-2556
SMILES: CC1=CC(=C(C=C1)OC)N2C(=CC(=C2C)C=C3C(=O)N(C(=NC)S3)C)C
Compound: (3S)-3-(4-methoxyphenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester
SMILES: CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)OC
Compound: 6-[[[1-(2-methoxy-5-methylphenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
SMILES: CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SCC3=NC(=NC(=N3)N(C)C)N
Compound: 1-(5-bromo-2-pyrimidinyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N)C2=NC=C(C=N2)Br
Compound: N-(2,3-dihydro-1H-inden-5-yl)-2-[(6-fluoro-4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=C(C=C(C=C4)F)C(=O)N3C5=CC=CC=C5
Compound: 5-chloro-N-(6-phenylhexyl)-1-naphthalenesulfonamide
SMILES: C1=CC=C(C=C1)CCCCCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
Compound: 5-hydroxy-2-(4-methoxyphenyl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Compound: 3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILES: CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
Compound: 4-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindole
SMILES: C1CN=C(N1)N2CC3=C(C2)C(=CC=C3)Cl
Compound: 4-fluorobenzoic acid 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
SMILES: COC1=CC=CC=C1C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F
Compound: 2-[(5-bromo-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)Br
Compound: Squamocin
SMILES: CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)C1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
Compound: 4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O
Compound: N'-[(2-methyl-3-nitrophenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide
SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NNC(=O)C2=CSC(=N2)N3CCOCC3
Compound: 2-(4-methoxyphenyl)-1,2-benzothiazol-3-one
SMILES: COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3S2
Compound: 4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]butanamide
SMILES: CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C(F)(F)F
Compound: 3-amino-5-(3-thiophenyl)-2-thiophenecarboxamide
SMILES: C1=CSC=C1C2=CC(=C(S2)C(=O)N)N
Compound: (2R)-2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)-4-piperidinyl]-2-phenylacetamide
SMILES: CC(=CCCN1CCC(CC1)NC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C
Compound: 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O
Compound: N,N-dimethyl-4-[[6-(3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]aniline
SMILES: CN(C)C1=CC=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3
Compound: 5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
SMILES: C1=CC(=CC=C1C(=O)C=C2C3=C(C=CC(=C3)Br)NC2=O)F
Compound: N-(2-furanylmethyl)-N-methyl-6-(1-methyl-5-indolyl)-4-quinazolinamine
SMILES: CN1C=CC2=C1C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4N(C)CC5=CC=CO5
Compound: N-[2-(3,4-diethoxyphenyl)ethyl]cyclohexanecarboxamide
SMILES: CCOC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2)OCC
Compound: LSM-2588
SMILES: CCN=C1N(C(=O)C(=CC2=C(N(C(=C2)C)C3=C(C=C(C=C3)Cl)F)C)S1)CC
Compound: N-[2-[(2,6-difluorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCNS(=O)(=O)C3=C(C=CC=C3F)F
Compound: 1-(10H-phenothiazin-2-yl)ethanone
SMILES: CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
Compound: 4-chloro-2-[[oxo-[3-(trifluoromethyl)anilino]methyl]amino]benzoic acid
SMILES: C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O)C(F)(F)F
Compound: (5-methoxy-1H-indol-2-yl)-phenylmethanone
SMILES: COC1=CC2=C(C=C1)NC(=C2)C(=O)C3=CC=CC=C3
Compound: N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide
SMILES: CC1=CSC(=N1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=C3
Compound: 1H-indole-3-carboxylic acid 2-(1-piperidinyl)ethyl ester
SMILES: C1CCN(CC1)CCOC(=O)C2=CNC3=CC=CC=C32
Compound: 2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
SMILES: CCOC(=O)CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)F
Compound: 4-fluorobenzoic acid [4-[[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]phenyl]methyl ester
SMILES: C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC4=CC=C(C=C4)COC(=O)C5=CC=C(C=C5)F
Compound: 6-(3-chlorophenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
SMILES: CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)Cl
Compound: 2-[5-[(4-bromophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILES: C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC=C(C=C4)Br
Compound: 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O
Compound: 4-[2-[[(3-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=CC=C2)F
Compound: N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide
SMILES: CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C
Compound: N-(2-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine
SMILES: COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4
Compound: (5-hydroxy-1H-indol-2-yl)-(1H-indol-2-yl)methanone
SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)C3=CC4=C(N3)C=CC(=C4)O
Compound: N-[2-[1-[2-(2,5-difluorophenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide
SMILES: C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CCOC4=C(C=CC(=C4)F)F
Compound: acetic acid [5-acetyloxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-7-yl] ester
SMILES: CC(=O)OC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)OC(=O)C
Compound: 5-(3,4-diethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
SMILES: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=NC=C3)OCC
Compound: stanozolol
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
Compound: LSM-2613
SMILES: CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl