MonarchInit/C3PO huggingface dataset:
Compound: 1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]propyl]piperazine
SMILES: CCC(C1=NN=NN1CC2=CC=C(C=C2)F)N3CCN(CC3)C4CCCCC4
Compound: 3-(5-bromo-2-furanyl)-N-[3-(4-morpholinyl)propyl]-2-propenamide
SMILES: C1COCCN1CCCNC(=O)C=CC2=CC=C(O2)Br
Compound: 1-(4-ethoxyphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol
SMILES: CCOC1=CC=C(C=C1)C(C(CN2CCOCC2)C3=CC=CC=C3)O
Compound: 1-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-3-(2-pyridinylmethylamino)-2-propanol
SMILES: CC1(CC2=C(O1)C(=CC=C2)OCC(CNCC3=CC=CC=N3)O)C
Compound: 5-fluoro-1-[1-[[1-(2-phenylethyl)-5-tetrazolyl]methyl]-4-piperidinyl]benzotriazole
SMILES: C1CN(CCC1N2C3=C(C=C(C=C3)F)N=N2)CC4=NN=NN4CCC5=CC=CC=C5
Compound: 7-chloro-4-[4-(2-chloroethyl)-1-piperazinyl]quinoline
SMILES: C1CN(CCN1CCCl)C2=C3C=CC(=CC3=NC=C2)Cl
Compound: 4-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3
Compound: 2-[2-[(4-phenylphenyl)methylamino]ethylamino]ethanol
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CNCCNCCO
Compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolamine
SMILES: C1COC2=C(O1)C=CC(=C2)C3=CSC(=N3)N
Compound: 1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol
SMILES: C1CN2CCC1C(C2)C(C3=CC(=CC=C3)Cl)(C4=CC(=CC=C4)Cl)O
Compound: 2-(2-benzofuranyl)-4,5-dihydro-1H-imidazole
SMILES: C1CN=C(N1)C2=CC3=CC=CC=C3O2
Compound: 5-amino-2H-isoquinolin-1-one
SMILES: C1=CC2=C(C=CNC2=O)C(=C1)N
Compound: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol
SMILES: C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3
Compound: 2-(4-chlorophenyl)guanidine
SMILES: C1=CC(=CC=C1N=C(N)N)Cl
Compound: 6-ethyl-2-methyl-N-(phenylmethyl)-4-thieno[2,3-d]pyrimidinamine
SMILES: CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3
Compound: 4-(1H-benzimidazol-2-ylmethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolone
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC3=NC4=CC=CC=C4N3
Compound: 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILES: CCN(CC)CCN(C1=NC2=C(C=C(C=C2S1)C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3
Compound: 2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]benzamide
SMILES: C1COCCN1C(CNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl)C4=CC=CS4
Compound: 2-(2-imino-3-thiazolyl)-N-(2-phenoxyphenyl)acetamide
SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)CN3C=CSC3=N
Compound: 2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILES: CC1=CC2=C(C=C1)NC3=C2CN(CC3)C(=O)CN4CCN(CC4)C5=CC=CC(=C5C)C
Compound: 2-(4-phenyl-1-piperidinyl)-1-cyclohexanol
SMILES: C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O
Compound: 3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
Compound: LSM-15329
SMILES: C[N+]1(CCC2=CC3=C(C=C2C1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C
Compound: 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester
SMILES: COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
Compound: 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one
SMILES: CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl
Compound: (2R,3R,3aS)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol
SMILES: C1=CN2C3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N
Compound: 2-hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester
SMILES: CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O
Compound: 2-(3,4-dichlorophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]acetamide
SMILES: CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Compound: 3,4-dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzamide
SMILES: CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl
Compound: 6,6-dimethyl-4-methylene-3-bicyclo[3.1.1]heptanamine
SMILES: CC1(C2CC1C(=C)C(C2)N)C
Compound: 4-[4-(4-methyl-2-quinolinyl)phenyl]morpholine
SMILES: CC1=CC(=NC2=CC=CC=C12)C3=CC=C(C=C3)N4CCOCC4
Compound: (2S)-2-amino-N'-[(4-methyl-2,6-dioxo-5-pyrimidinylidene)methyl]propanehydrazide
SMILES: CC1=NC(=O)NC(=O)C1=CNNC(=O)[C@H](C)N
Compound: 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-4-ylamino)methyl]-3-indolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC3=CC=NC=C3
Compound: 3-phenylpropanoic acid 2-(dimethylamino)ethyl ester
SMILES: CN(C)CCOC(=O)CCC1=CC=CC=C1
Compound: 5-ethyl-N3-(thiophen-2-ylmethylideneamino)-1,2,4-triazole-3,4-diamine
SMILES: CCC1=NN=C(N1N)NN=CC2=CC=CS2
Compound: 5,5-dimethyl-3-methylenedihydrofuran-2-one
SMILES: CC1(C)CC(=C)C(=O)O1
Compound: 1,2-ditetradec-7-enoyl-sn-glycero-3-cytidine 5'-diphosphate
SMILES: O(C[C@@H](COC(CCCCCC=CCCCCCC)=O)OC(CCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O
Compound: 1-[(1-tert-butyl-5-tetrazolyl)-phenylmethyl]-4-methylpiperidine
SMILES: CC1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3C(C)(C)C
Compound: N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide
SMILES: CN(C)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4CCCCC4
Compound: 1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-4-methylpiperazine
SMILES: CCC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)Cl)N3CCN(CC3)C
Compound: [4-(4-amino-2-quinazolinyl)-1-piperazinyl]-(2-furanyl)methanone
SMILES: C1CN(CCN1C2=NC3=CC=CC=C3C(=N2)N)C(=O)C4=CC=CO4
Compound: 1-[(2-methylphenyl)hydrazinylidene]-1-(4-morpholinyl)-2-propanone
SMILES: CC1=CC=CC=C1NN=C(C(=O)C)N2CCOCC2
Compound: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl-(phenylmethyl)sulfamoyl]benzamide
SMILES: CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)CC5=CC=CC=C5
Compound: 3,4-dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C)C
Compound: 1-(2-ethyl-3-benzofuranyl)-3-(1-piperidinyl)-1-propanone
SMILES: CCC1=C(C2=CC=CC=C2O1)C(=O)CCN3CCCCC3
Compound: 2-ethyl-4-(3-methyl-1-piperidinyl)benzofuro[3,2-d]pyrimidine
SMILES: CCC1=NC2=C(C(=N1)N3CCCC(C3)C)OC4=CC=CC=C42
Compound: (-)-Menthyl acetate
SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O
Compound: 6-chloro-1,3,5-triazine-2,4-diol
SMILES: Oc1nc(O)nc(Cl)n1
Compound: 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-4-(4-methoxyphenyl)piperazine
SMILES: CCC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)C4=CC=C(C=C4)OC
Compound: 1-[2-[(2,5-dichlorophenyl)thio]-4-fluorophenyl]-N,N-dimethylmethanamine
SMILES: CN(C)CC1=C(C=C(C=C1)F)SC2=C(C=CC(=C2)Cl)Cl
Compound: 1-[1-(1-cyclohexyl-5-tetrazolyl)butyl]-4-cyclopentylpiperazine
SMILES: CCCC(C1=NN=NN1C2CCCCC2)N3CCN(CC3)C4CCCC4
Compound: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILES: CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4
Compound: 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(10-phenothiazinyl)ethanone
SMILES: CC1=CC=C(C=C1)C2=C[N+](=C3N2CCC3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
Compound: N-[[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine
SMILES: CC1=CC=C(C=C1)C2=NN(C=C2CNCC3=CC=CC=C3)C4=CC=CC=C4
Compound: 5-hydroxy-N-[2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]propyl]-3-pyridinecarboxamide
SMILES: CC(CNC(=O)C1=CC(=CN=C1)O)NC(=O)C2=CC(=CN=C2)O
Compound: N-[2-(diethylamino)ethyl]-2-(2-furanyl)-4-quinolinecarboxamide
SMILES: CCN(CC)CCNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=CO3
Compound: 2-[4-[4-(diphenylmethyl)-1-piperazinyl]but-2-ynyl]isoindole-1,3-dione
SMILES: C1CN(CCN1CC#CCN2C(=O)C3=CC=CC=C3C2=O)C(C4=CC=CC=C4)C5=CC=CC=C5
Compound: carbamimidothioic acid [3-(4-bromophenyl)-1-phenyl-4-pyrazolyl]methyl ester
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)CSC(=N)N
Compound: 1-[3-[2-(diethylamino)ethyl]-2-imino-1-benzimidazolyl]-3-(3-methylphenoxy)-2-propanol
SMILES: CCN(CC)CCN1C2=CC=CC=C2N(C1=N)CC(COC3=CC=CC(=C3)C)O
Compound: p-aminohippuric acid
SMILES: Nc1ccc(cc1)C(=O)NCC(O)=O
Compound: 1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate
SMILES: O(C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O
Compound: 4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2-methoxyphenol
SMILES: COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3
Compound: 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-quinolinamine
SMILES: CC1=NC2=C(C=C(C=C2)Cl)C(=C1)NC3=CC4=C(C=C3)OCCO4
Compound: 4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(1-piperidinyl)propyl]-1H-quinoline-3-carboxamide
SMILES: COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCCCC3)O)OC
Compound: 2-methyl-4-phenyl-3-quinolinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N=C1C)C3=CC=CC=C3
Compound: N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(2-pyrimidinyl)ethane-1,2-diamine
SMILES: CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
Compound: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide
SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
Compound: 2-(2-aminoethyl)benzenesulfonyl fluoride
SMILES: C1=CC=C(C(=C1)CCN)S(=O)(=O)F
Compound: 1-(2-methoxyphenyl)piperazine
SMILES: COC1=CC=CC=C1N2CCNCC2
Compound: 2-[3-(2,3-dichlorophenoxy)propylamino]ethanol
SMILES: C1=CC(=C(C(=C1)Cl)Cl)OCCCNCCO
Compound: 2-amino-1-phenylethanone
SMILES: C1=CC=C(C=C1)C(=O)CN
Compound: 2-[3-(2-quinolinylmethoxy)anilino]benzoic acid
SMILES: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)O
Compound: 3-amino-6-chloro-5-(dimethylamino)-N-(3-pyridinyl)-2-pyrazinecarboxamide
SMILES: CN(C)C1=NC(=C(N=C1Cl)C(=O)NC2=CN=CC=C2)N
Compound: 3,4-dimethoxybenzoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC
Compound: 1-(2,6-dimethyl-4-morpholinyl)-3-(4-methoxyphenoxy)-2-propanol
SMILES: CC1CN(CC(O1)C)CC(COC2=CC=C(C=C2)OC)O
Compound: 1-(tert-butylamino)-3-(2-tert-butylphenoxy)-2-propanol
SMILES: CC(C)(C)C1=CC=CC=C1OCC(CNC(C)(C)C)O
Compound: 1-[(2,5-dimethoxyphenyl)-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-4-(4-methoxyphenyl)piperazine
SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(C3=C(C=CC(=C3)OC)OC)C4=NN=NN4CC5CCCO5
Compound: 4-tert-butyl-N-[(5-methyl-2-furanyl)methylideneamino]-2-thiazolamine
SMILES: CC1=CC=C(O1)C=NNC2=NC(=CS2)C(C)(C)C
Compound: 2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
SMILES: CC1=CC=C(C=C1)C2=C[N+](=C3N2CCC3)CC(=O)NC4=CC=CC=C4
Compound: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dimethylphenyl)acetamide
SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C
Compound: trimethyl-[2-oxo-2-[(2,2,3-trimethyl-3-bicyclo[2.2.1]heptanyl)amino]ethyl]ammonium
SMILES: CC1(C2CCC(C2)C1(C)NC(=O)C[N+](C)(C)C)C
Compound: 5-ethyl-N3-[(2-fluorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILES: CCC1=NN=C(N1N)NN=CC2=CC=CC=C2F
Compound: 1-(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)-3-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1CCCN(C1)C2=NC(=NC3=C2OC4=CC=CC=C43)C
Compound: 3-ethoxy-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propanamine
SMILES: CCOCCCNCC1=CC(=C(C=C1)OCC2=CC=C(C=C2)F)OC
Compound: 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(3-methoxyphenyl)acetamide
SMILES: CN(C)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NC4=CC(=CC=C4)OC
Compound: N-(9-fluorenylideneamino)-4-methylaniline
SMILES: CC1=CC=C(C=C1)NN=C2C3=CC=CC=C3C4=CC=CC=C42
Compound: 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILES: CN(C)CCCN(C1=NC2=C(C=CC=C2S1)OC)C(=O)COC3=CC=C(C=C3)Cl
Compound: 4-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-thiazolamine
SMILES: CCCN1C(=CC(=C1C)C2=CSC(=N2)N)C
Compound: 4-[2-[(5-chloro-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)CNCCC3=CC=C(C=C3)S(=O)(=O)N
Compound: N-[3-(4-morpholinyl)propyl]-2-adamantanamine
SMILES: C1COCCN1CCCNC2C3CC4CC2CC(C3)C4
Compound: 1-[4-[2-hydroxy-3-[2-phenylethyl-(phenylmethyl)amino]propoxy]phenyl]-1-propanone
SMILES: CCC(=O)C1=CC=C(C=C1)OCC(CN(CCC2=CC=CC=C2)CC3=CC=CC=C3)O
Compound: 3-(4-chlorophenyl)-1-(4-morpholinyl)-3-heptanol
SMILES: CCCCC(CCN1CCOCC1)(C2=CC=C(C=C2)Cl)O
Compound: 2-chloro-1-[4-(1-phenylethyl)-1-piperazinyl]ethanone
SMILES: CC(C1=CC=CC=C1)N2CCN(CC2)C(=O)CCl
Compound: 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-[methyl-(phenylmethyl)amino]ethyl] ester
SMILES: CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C
Compound: 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILES: CC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)COC3=CC=C(C=C3)Cl
Compound: 2-[1-(phenylmethyl)-2-isoquinolin-2-iumyl]acetic acid ethyl ester
SMILES: CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC=CC=C3
Compound: 1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)-2-propanol
SMILES: CC1CCC(C(C1)OCC(CNC(C)C2=CC=CC=C2)O)C(C)C
Compound: 1-(2-furanyl)-2-(3-heptyl-2-imino-1-benzimidazolyl)ethanol
SMILES: CCCCCCCN1C2=CC=CC=C2N(C1=N)CC(C3=CC=CO3)O
Compound: 3-(6-amino-1H-benzimidazol-2-yl)-1-propanol
SMILES: C1=CC2=C(C=C1N)NC(=N2)CCCO
Compound: 2,2-diphenylacetic acid 1-(1-pyrrolidinyl)propan-2-yl ester
SMILES: CC(CN1CCCC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILES: CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4
Compound: N,N-diethyl-2-(4-methyl-1-piperazinyl)-4-quinazolinamine
SMILES: CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C
Compound: 1-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-4-pyridin-1-iumamine
SMILES: CN(C)C1=CC=[N+](C=C1)CC2=C(C=CC=C2Cl)Cl
Compound: 2-[(2,4-dichlorophenyl)methylamino]-1-phenyl-1-propanol
SMILES: CC(C(C1=CC=CC=C1)O)NCC2=C(C=C(C=C2)Cl)Cl
Compound: N-pyridin-4-yl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine
SMILES: C1CC2=C(C1)SC3=NC=NC(=C23)NC4=CC=NC=C4
Compound: 1-[4-[4-(3-chlorophenyl)-1-piperazinyl]butyl]-3-(diphenylmethylene)pyrrolidine-2,5-dione
SMILES: C1CN(CCN1CCCCN2C(=O)CC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2=O)C5=CC(=CC=C5)Cl
Compound: 4-[(1-cyclopentyl-5-tetrazolyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol
SMILES: COC1=C(C=CC(=C1)C(C2=NN=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)O
Compound: 1-[2-imino-3-[2-(1-piperidinyl)ethyl]-1-benzimidazolyl]-3-(3-methylphenoxy)-2-propanol
SMILES: CC1=CC(=CC=C1)OCC(CN2C3=CC=CC=C3N(C2=N)CCN4CCCCC4)O
Compound: 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol
SMILES: COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC
Compound: [4-[1-(1-cyclopentyl-5-tetrazolyl)propyl]-1-piperazinyl]-(2-furanyl)methanone
SMILES: CCC(C1=NN=NN1C2CCCC2)N3CCN(CC3)C(=O)C4=CC=CO4
Compound: 4-(2-hydroxyethylamino)-2-methyl-6-quinolinol
SMILES: CC1=NC2=C(C=C(C=C2)O)C(=C1)NCCO
Compound: 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carbonitrile
SMILES: C1=CC=C2C(=C1)C3=C(N2)C=C(C(=[N+]3C4=CC=C(C=C4)[N+](=O)[O-])N)C#N
Compound: 4-[[4-(1-pyrrolidinyl)-2-quinazolinyl]amino]phenol
SMILES: C1CCN(C1)C2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)O
Compound: N-tert-butyl-2-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]acetamide
SMILES: CC(C)(C)NC(=O)COC1=C(C=C(C=C1)CNCCC2=CC=CC=C2)OC
Compound: N-(5-methyl-4,5-dihydrothiazol-2-yl)-3-nitrobenzamide
SMILES: CC1CN=C(S1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
Compound: N3-[(2,6-dichlorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
SMILES: CC1=NN=C(N1N)NN=CC2=C(C=CC=C2Cl)Cl
Compound: 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1-piperazinyl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILES: C=CCC1=CC=CC=C1OCC(CN2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)O
Compound: 1-(2-chlorophenyl)-N-[(1-cyclopentyl-5-tetrazolyl)methyl]-N-(2-furanylmethyl)methanamine
SMILES: C1CCC(C1)N2C(=NN=N2)CN(CC3=CC=CC=C3Cl)CC4=CC=CO4
Compound: carbamimidothioic acid (5-bromo-2-propoxyphenyl)methyl ester
SMILES: CCCOC1=C(C=C(C=C1)Br)CSC(=N)N
Compound: 2-[[(1-phenyl-5-tetrazolyl)thio]methyl]imidazo[1,2-a]pyrimidine
SMILES: C1=CC=C(C=C1)N2C(=NN=N2)SCC3=CN4C=CC=NC4=N3
Compound: 3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone
SMILES: CCCNCC1C(C(=O)N1C2=CC=CC(=C2C)C)OC3=C(C=C(C=C3)Cl)Cl
Compound: N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)NC3=C(C=CC=N3)Cl
Compound: N-[3-(1-imidazolyl)propyl]-2-phenyl-4-benzofuro[3,2-d]pyrimidinamine
SMILES: C1=CC=C(C=C1)C2=NC3=C(C(=N2)NCCCN4C=CN=C4)OC5=CC=CC=C53
Compound: 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(thiophen-2-ylthio)methyl]-3-indolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CS3
Compound: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl-(phenylmethyl)sulfamoyl]benzamide
SMILES: CCOC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)CC4=CC=CC=C4
Compound: 2-acetamido-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester
SMILES: CC(=O)NC1=C(C2=C(S1)CN(CC2)CC3=CC=CC=C3)C(=O)OC
Compound: 4-(1-piperazinyl)-N,N-dipropyl-2-quinazolinamine
SMILES: CCCN(CCC)C1=NC2=CC=CC=C2C(=N1)N3CCNCC3
Compound: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILES: CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC5=CC=CC=C54
Compound: 7-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]-4-methyl-1-benzopyran-2-one
SMILES: CCN1CCN(CC1)CC(COC2=CC3=C(C=C2)C(=CC(=O)O3)C)O
Compound: N-(diphenylmethyl)-2-(3-methylbutylamino)acetamide
SMILES: CC(C)CCNCC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2
Compound: N-cyclohexyl-6-methyl-4-thieno[2,3-d]pyrimidinamine
SMILES: CC1=CC2=C(N=CN=C2S1)NC3CCCCC3
Compound: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-pyrimidinylthio)-1-propanamine
SMILES: COC1=C(C=C(C=C1)CNCCCSC2=NC=CC=N2)OC
Compound: 2-(4,5-dihydro-1H-imidazol-2-ylthio)-N-(4-methylphenyl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)CSC2=NCCN2
Compound: 1-(4-ethylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol
SMILES: CCC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
Compound: 4-(1-azepanylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILES: CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)Br)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4
Compound: (1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylthio)-1,3,4-oxadiazol-2-yl]ethanamine
SMILES: CC(=CCSC1=NN=C(O1)[C@H](CC2=CNC3=CC=CC=C32)N)C
Compound: 1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-furanylmethyl)-5-tetrazolyl]propyl]piperazine
SMILES: CCC(C1=NN=NN1CC2=CC=CO2)N3CCN(CC3)C4=C(C=CC(=C4)Cl)C
Compound: 4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-furanyl]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)CNCC(C3=CC=CC=C3)O
Compound: 1-(1,3-benzodioxol-5-yl)-2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)ethanol
SMILES: C1CN2C3=CC=CC=C3N(C2=N1)CC(C4=CC5=C(C=C4)OCO5)O
Compound: N2-(5-chloro-2-methoxyphenyl)quinazoline-2,4-diamine
SMILES: COC1=C(C=C(C=C1)Cl)NC2=NC3=CC=CC=C3C(=N2)N
Compound: N-cyclopropyl-2,6-difluoro-N-(2-pyridinylmethyl)benzamide
SMILES: C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F
Compound: 2-[(1,5-dimethyl-2-benzimidazolyl)amino]ethanol
SMILES: CC1=CC2=C(C=C1)N(C(=N2)NCCO)C
Compound: 3-(2-furanyl)-1-(4-methoxyphenyl)-1-propanamine
SMILES: COC1=CC=C(C=C1)C(CCC2=CC=CO2)N
Compound: 2-phenyl-N-(3-pyridinylmethyl)-4-benzofuro[3,2-d]pyrimidinamine
SMILES: C1=CC=C(C=C1)C2=NC3=C(C(=N2)NCC4=CN=CC=C4)OC5=CC=CC=C53
Compound: 6-methyl-2-(4-methyl-1-piperazinyl)-1H-benzimidazole
SMILES: CC1=CC2=C(C=C1)N=C(N2)N3CCN(CC3)C
Compound: 2-(7-chloro-2-methyl-4-thiazolo[5,4-b]indolyl)-N,N-diethylethanamine
SMILES: CCN(CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1SC(=N3)C
Compound: 2-[[3-(benzenesulfonyl)-1-oxopropyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(SC2=C1CCN(C2)C(C)C)NC(=O)CCS(=O)(=O)C3=CC=CC=C3
Compound: 1-(tert-butylamino)-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol
SMILES: CC1=CNC2=C1C(=CC=C2)OCC(CNC(C)(C)C)O
Compound: 1-(2,6-dimethyl-4-morpholinyl)-3-(3,5-dimethylphenoxy)-2-propanol
SMILES: CC1CN(CC(O1)C)CC(COC2=CC(=CC(=C2)C)C)O
Compound: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,4-dimethylphenyl)acetamide
SMILES: CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C
Compound: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(2,5-dioxo-1-pyrrolidinyl)benzamide
SMILES: CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC(=CC=C4)N5C(=O)CCC5=O
Compound: 4-[2-(2,3-dimethoxyphenyl)ethenyl]pyridine
SMILES: COC1=CC=CC(=C1OC)C=CC2=CC=NC=C2
Compound: 1-(4-phenylmethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)CNCC3=CC=CS3
Compound: 4-amino-N-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILES: C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Br)CNCCNC(=O)C3=NON=C3N)F
Compound: 1-(4-methoxyphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
SMILES: COC1=CC=C(C=C1)C(=O)C(CN2CCOCC2)C3=CC=CC=C3
Compound: 1-(4-benzoyl-1-pyridin-1-iumyl)-3-(1,3,3-trimethyl-2-indolylidene)-2-propanone
SMILES: CC1(C2=CC=CC=C2N(C1=CC(=O)C[N+]3=CC=C(C=C3)C(=O)C4=CC=CC=C4)C)C
Compound: 2-furanyl-[4-(3-phenylprop-2-enyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC=CO3
Compound: 2-[(6-bromo-4-quinazolinyl)amino]-4-(methylthio)butanoic acid
SMILES: CSCCC(C(=O)O)NC1=NC=NC2=C1C=C(C=C2)Br
Compound: N-(2-chloro-4-nitrophenyl)-2-(3-methyl-1-pyridin-1-iumyl)acetamide
SMILES: CC1=C[N+](=CC=C1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
Compound: 2-[[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILES: CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3COC4=CC=CC=C4O3
Compound: LSM-15470
SMILES: CCN1CCN2C3=C(CCCC31)C4=C2C(=CC=C4)C
Compound: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
SMILES: CC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4
Compound: N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine
SMILES: CCOC1=C(C(=CC(=C1)CNC2CCCC2)Cl)OCC3=CC=CC=C3
Compound: (2S)-2-amino-N'-[(4-methyl-2,6-dioxo-5-pyrimidinylidene)methyl]-3-phenylpropanehydrazide
SMILES: CC1=NC(=O)NC(=O)C1=CNNC(=O)[C@H](CC2=CC=CC=C2)N
Compound: 1-(4,6-dimethyl-2-pyrimidinyl)-2-[(4-methylphenyl)methyl]guanidine
SMILES: CC1=CC=C(C=C1)CN=C(N)NC2=NC(=CC(=N2)C)C
Compound: N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine
SMILES: CN1C(=NN=N1)SCCNCC2=CC(=C(C(=C2)Br)OCC3=CC=C(C=C3)F)OC
Compound: 4-[4-(4-fluorophenoxy)butyl]morpholine
SMILES: C1COCCN1CCCCOC2=CC=C(C=C2)F
Compound: 2-(1H-benzimidazol-2-yl)-1-(4-chlorophenyl)ethanamine
SMILES: C1=CC=C2C(=C1)NC(=N2)CC(C3=CC=C(C=C3)Cl)N
Compound: alpha-methylene gamma-butyrolactone
SMILES: C=C1CCOC1=O
Compound: 1,2-dioctadecanoyl-sn-glycero-3-cytidine 5'-diphosphate
SMILES: O(C[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O
Compound: (2S,3S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-oxopropyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-2-[4-[(1S)-1-amino-3-methylbutyl]-1-triazolyl]-3-methyl-1-pentanone
SMILES: CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)[C@H](CC4=CC5=CC=CC=C5N4)N6C=C(N=N6)[C@H](CC7=CC=C(C=C7)O)N)NCCOCCOCCOCC#C)N8C=C(N=N8)[C@H](CC(C)C)N
Compound: 5-propyl-4-(1-pyrrolidinylmethyl)-2-furancarboxylic acid
SMILES: CCCC1=C(C=C(O1)C(=O)O)CN2CCCC2
Compound: 1-(2,3-dimethylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol
SMILES: CC1=C(C(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=N3)O)C
Compound: 1-(4-bromophenyl)-3-[4-(2-fluorophenyl)-1-piperazinyl]-1-propanone
SMILES: C1CN(CCN1CCC(=O)C2=CC=C(C=C2)Br)C3=CC=CC=C3F
Compound: N-[3-(trifluoromethyl)phenyl]-4-quinazolinamine
SMILES: C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F
Compound: 2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]benzamide
SMILES: C1COCCN1C(CNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C4=CC=CS4
Compound: 2-(4-methylphenyl)-6-(methylthio)-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine
SMILES: CC1=CC=C(C=C1)C2=NC(N=C(N2)SC)C(Cl)(Cl)Cl
Compound: 5-(3-bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]-4-pyrido[2,3-d]pyrimidinamine
SMILES: C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)N
Compound: 3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-[2-(trifluoromethyl)-10-phenothiazinyl]-1-propanone
SMILES: C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
Compound: N-tert-butyl-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylpropanamide
SMILES: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3
Compound: 3-[[(2S)-2-azetidinyl]methoxy]-5-iodopyridine
SMILES: C1CN[C@@H]1COC2=CC(=CN=C2)I
Compound: 3-(hydrazinylmethyl)phenol
SMILES: C1=CC(=CC(=C1)O)CNN
Compound: 2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1H-benzimidazole
SMILES: C1CN(CCN1CC2=NC3=CC=CC=C3N2)C4=CC=CC=N4
Compound: LSM-15493
SMILES: C1CC2=C3C(=NCCN3C4=C2C=C(C=C4)C5=CC=CC=C5)C1
Compound: LSM-15495
SMILES: CC1=C(C2=C3N1[C@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65
Compound: 3-[(6-chloro-2-phenyl-1-benzopyran-4-ylidene)amino]-1-propanol
SMILES: C1=CC=C(C=C1)C2=CC(=NCCCO)C3=C(O2)C=CC(=C3)Cl
Compound: 6-chloro-N-(2-methylpropyl)-2-phenyl-1-benzopyran-4-imine
SMILES: CC(C)CN=C1C=C(OC2=C1C=C(C=C2)Cl)C3=CC=CC=C3
Compound: N-[1-(3-ethyl-2-benzo[f][1,3]benzoxazol-3-iumyl)but-1-en-2-yl]aniline
SMILES: CCC(=CC1=[N+](C2=CC3=CC=CC=C3C=C2O1)CC)NC4=CC=CC=C4
Compound: 4-nitrobenzoic acid (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) ester
SMILES: CC1=[N+](C=C2COC(OCC2=C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C)C)C
Compound: 2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-3-indolyl)ethanone
SMILES: CCOCC1=CN=C(N=C1NCC(=O)C2=C(N(C3=C2C=C(C=C3)OC)C)C)C
Compound: 3-[[5,5-dimethyl-3-(4-morpholinyl)-1-cyclohex-2-enylidene]amino]-N,N-dimethylaniline
SMILES: CC1(CC(=CC(=NC2=CC(=CC=C2)N(C)C)C1)N3CCOCC3)C
Compound: 4-[[7-[4-[diethyl(methyl)ammonio]butoxy]-9-oxo-2-fluorenyl]oxy]butyl-diethyl-methylammonium
SMILES: CC[N+](C)(CC)CCCCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCCC[N+](C)(CC)CC
Compound: N'-(4-chlorophenyl)-N-(1-pyridin-1-iumyl)carbamimidothioic acid methyl ester
SMILES: CSC(=NC1=CC=C(C=C1)Cl)N[N+]2=CC=CC=C2
Compound: methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate
SMILES: CC1=C(C2=CC=CC=C2N1CC(=O)OC)C=CC3=CC=[N+](C=C3)C
Compound: 2-(1-methyl-1-pyrrolidin-1-iumyl)acetic acid cyclododecyl ester
SMILES: C[N+]1(CCCC1)CC(=O)OC2CCCCCCCCCCC2
Compound: 4-(1-methyl-1-pyrrolidin-1-iumyl)-9-bicyclo[3.3.1]nonanol
SMILES: C[N+]1(CCCC1)C2CCC3CCCC2C3O
Compound: 1-(5-methoxy-1H-indol-3-yl)-2-[(4-methyl-2-thiazolyl)amino]ethanone
SMILES: CC1=CSC(=N1)NCC(=O)C2=CNC3=C2C=C(C=C3)OC
Compound: N-[[2-(1-methyl-2-pyridin-1-iumyl)cyclohexylidene]amino]-2,4-dinitroaniline
SMILES: C[N+]1=CC=CC=C1C2CCCCC2=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
Compound: beta-endorphin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: 6-(1-azepanyl)phenanthridine
SMILES: C1CCCN(CC1)C2=NC3=CC=CC=C3C4=CC=CC=C42
Compound: 4-[2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium
SMILES: C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br
Compound: LSM-15511
SMILES: C[N+]12CN3CN(C1)CN(C3)C2
Compound: 2-amino-6,7-dimethyl-5-[(1-octyl-3-pyridin-1-iumyl)-oxomethyl]-1,6,7,8-tetrahydropteridin-4-one
SMILES: CCCCCCCC[N+]1=CC=CC(=C1)C(=O)N2C(C(NC3=C2C(=O)N=C(N3)N)C)C
Compound: N,N-diethyl-2-[2-methyl-3-[2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1-indolyl]acetamide
SMILES: CCN(CC)C(=O)CN1C(=C(C2=CC=CC=C21)C=CC3=CC=[N+](C=C3)C)C
Compound: N-(1-adamantyl)-5-hydroxy-3-pyridinecarboxamide
SMILES: C1C2CC3(CC1CC(C3)C2)NC(=O)C4=CC(=CN=C4)O
Compound: 1,4-dihydroxyquinoxaline-2,3-dione
SMILES: C1=CC=C2C(=C1)N(C(=O)C(=O)N2O)O
Compound: 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILES: CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC
Compound: 3-(4-morpholinyl)-N-[11-[2-(4-morpholinyl)-1-oxoethyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]propanamide
SMILES: C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5
Compound: 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-3-indolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C
Compound: N-[3-[(phenylmethyl)amino]propyl]-2-pyridinecarboxamide
SMILES: C1=CC=C(C=C1)CNCCCNC(=O)C2=CC=CC=N2
Compound: 3-[(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-1-azabicyclo[2.2.2]octane
SMILES: C1CN2CCC1C(C2)OC3C4=CC=CC=C4CSC5=C3C=C(C=C5)Br
Compound: N,N-dimethyl-2-[3-[(1S)-1-(2-pyridinyl)ethyl]-1H-inden-2-yl]ethanamine
SMILES: C[C@H](C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C
Compound: 2-[4-(heptylthio)-2,5-dimethoxyphenyl]-N-methylethanamine
SMILES: CCCCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC
Compound: 6-nitro-2-(1-piperazinyl)quinoline
SMILES: C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
Compound: 2-[2-[[5-[1-(dimethylamino)propyl]-4-[2-(4-morpholinyl)ethyl]-1,2,4-triazol-3-yl]thio]ethylamino]ethanol
SMILES: CCC(C1=NN=C(N1CCN2CCOCC2)SCCNCCO)N(C)C
Compound: [4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-(4-nitrophenyl)methanone
SMILES: CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 4-bromo-N-[3-(dimethylamino)propyl]-N-[4-(4-methoxyphenyl)-2-thiazolyl]benzamide
SMILES: CN(C)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Br
Compound: N-(2-butan-2-ylphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
SMILES: CCC(C)C1=CC=CC=C1NC(=O)C(C)N(C)CC2=CC(=CC=C2)OC
Compound: N,N-dimethyl-2-(2-naphthalenyloxy)ethanamine
SMILES: CN(C)CCOC1=CC2=CC=CC=C2C=C1
Compound: beta-eudesmol
SMILES: [H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O
Compound: (4-fluorophenyl)-[4-(4-phenylcyclohexyl)-1-piperazinyl]methanone
SMILES: C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F
Compound: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-ethyl-1-piperazinyl)acetamide
SMILES: CCN1CCN(CC1)CC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3
Compound: N-[2-(3-phenoxyphenoxy)ethyl]-N-prop-2-enyl-2-propen-1-amine
SMILES: C=CCN(CCOC1=CC=CC(=C1)OC2=CC=CC=C2)CC=C
Compound: 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[2-(4-morpholinyl)phenyl]acetamide
SMILES: CN(CC(=O)NC1=CC=CC=C1N2CCOCC2)CC(=O)NC3=C(C=CC(=C3)Cl)OC
Compound: 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILES: CC1=CC=CC=C1CN2CCN(CC2)CC3=CC=CC=C3C(F)(F)F
Compound: N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-2-butanamine
SMILES: CCC(C)NCCOCCOC1=C(C=C(C=C1)Cl)Br
Compound: (4-fluorophenyl)-[1-(4-phenylbutyl)-4-piperidinyl]methanone
SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCC3=CC=CC=C3
Compound: [1-(3-phenylpropyl)-4-piperidinyl]-(1-piperidinyl)methanone
SMILES: C1CCN(CC1)C(=O)C2CCN(CC2)CCCC3=CC=CC=C3
Compound: 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]propanenitrile
SMILES: C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CCC#N)OC1
Compound: N-(3-methylbutyl)-1-[(5-methyl-2-furanyl)methyl]-4-piperidinecarboxamide
SMILES: CC1=CC=C(O1)CN2CCC(CC2)C(=O)NCCC(C)C
Compound: trans-beta-farnesene
SMILES: CC(C)=CCC\C(C)=C\CCC(=C)C=C
Compound: 1-(2,3-dimethyl-1-indolyl)-3-(3,5-dimethyl-1-pyrazolyl)-2-propanol
SMILES: CC1=CC(=NN1CC(CN2C(=C(C3=CC=CC=C32)C)C)O)C
Compound: 4-[2-[[1-(2-oxolanylmethyl)-5-phenyl-2-imidazolyl]thio]ethyl]morpholine
SMILES: C1CC(OC1)CN2C(=CN=C2SCCN3CCOCC3)C4=CC=CC=C4
Compound: 1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILES: COC1=CC=C(C=C1)CN2CCN(CC2)CC3=CC=C(C=C3)C(F)(F)F
Compound: 1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)-N-(phenylmethyl)-4-piperidinamine
SMILES: COC1=CC(=C(C=C1)CN2CCC(CC2)N(CCC3=CC=CC=C3)CC4=CC=CC=C4)OC
Compound: N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)methanamine
SMILES: C1=CC=C(C(=C1)CNCC2=CC=C(C=C2)F)Cl
Compound: 7-[3-iodoprop-2-enyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES: CCCN(CC=CI)C1CCC2=C(C1)C(=CC=C2)O
Compound: N-(2-benzoyl-4-chlorophenyl)-2-(1-pyrrolidinyl)acetamide
SMILES: C1CCN(C1)CC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
Compound: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(propan-2-ylamino)acetamide
SMILES: CC(C)NCC(=O)NC1=C2CCCC2=NC3=CC=CC=C31
Compound: 1-[4-(1H-indol-3-ylmethyl)-1-piperazinyl]-2-(2-naphthalenyloxy)ethanone
SMILES: C1CN(CCN1CC2=CNC3=CC=CC=C32)C(=O)COC4=CC5=CC=CC=C5C=C4
Compound: 1-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]-3,5-dimethylpiperidine
SMILES: CC=CC1=CC(=C(C=C1)OCCCCN2CC(CC(C2)C)C)OC
Compound: beta-Hederin
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-(4-phenylmethoxyphenoxy)-N-prop-2-enyl-1-butanamine
SMILES: C=CCNCCCCOC1=CC=C(C=C1)OCC2=CC=CC=C2
Compound: 3-(3,4-dimethoxyphenyl)imidazo[1,5-a]pyridine
SMILES: COC1=C(C=C(C=C1)C2=NC=C3N2C=CC=C3)OC
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methoxyphenyl)methylamino]propanamide
SMILES: CC(C(=O)NC1=CC2=C(C=C1)OCCO2)NCC3=CC(=CC=C3)OC
Compound: [4-[(3-bromophenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone
SMILES: C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3
Compound: 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
SMILES: COC1=CC=CC=C1OCC#CCN2CCCCCC2
Compound: [4-[(2-fluorophenyl)methyl]-1-piperazinyl]-(1-naphthalenyl)methanone
SMILES: C1CN(CCN1CC2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43
Compound: N-(2-phenylethyl)-N-(phenylmethyl)-1-(3-phenylpropyl)-4-piperidinecarboxamide
SMILES: C1CN(CCC1C(=O)N(CCC2=CC=CC=C2)CC3=CC=CC=C3)CCCC4=CC=CC=C4
Compound: 1-(cyclopentylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-propanol
SMILES: CC1=CC2=C(C=C1)N(C3=C2CCCC3)CC(CNC4CCCC4)O
Compound: N-(2-methylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxamide
SMILES: CC(C)CNC(=O)C1CCN(CC1)CC2=CC=C(C=C2)OCC3=CC=CC=C3
Compound: 3,5-dimethoxy-N-[2-(4-morpholinyl)ethyl]benzamide
SMILES: COC1=CC(=CC(=C1)C(=O)NCCN2CCOCC2)OC
Compound: N-[2-(diethylamino)-5-(4-morpholinylsulfonyl)phenyl]-2-[(phenylmethyl)amino]acetamide
SMILES: CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CNCC3=CC=CC=C3
Compound: 2-(1,3-benzodioxol-5-ylmethylamino)-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)acetamide
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CNCC3=CC4=C(C=C3)OCO4
Compound: 4-[[1-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)CNCC2=CC=NC=C2
Compound: 2-(4-bromophenoxy)-1-[4-(1H-indol-3-ylmethyl)-1-piperazinyl]ethanone
SMILES: C1CN(CCN1CC2=CNC3=CC=CC=C32)C(=O)COC4=CC=C(C=C4)Br
Compound: N-methyl-3-(2,3,5-trimethylphenoxy)-1-propanamine
SMILES: CC1=CC(=C(C(=C1)OCCCNC)C)C
Compound: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-1-butanamine
SMILES: CCCCN(C)CCOC1=CC=CC=C1OCC
Compound: 2-(4-morpholinyl)-N-[1-(phenylmethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl]acetamide
SMILES: C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CN4CCOCC4)CC5=CC=CC=C5
Compound: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-1-piperidinyl)acetamide
SMILES: CC1CCCCN1CC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3
Compound: N-(5-chloro-2-methoxyphenyl)-2-[4-(3-phenylprop-2-enyl)-1-piperazinyl]propanamide
SMILES: CC(C(=O)NC1=C(C=CC(=C1)Cl)OC)N2CCN(CC2)CC=CC3=CC=CC=C3
Compound: 1-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethyl]imidazole
SMILES: COC1=CC=CC(=C1OCCOCCN2C=CN=C2)CC=C
Compound: N-(3-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methylamino]acetamide
SMILES: CC1=C(C=CC=C1Cl)NC(=O)CNCC2=CC=CC=C2F
Compound: N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES: C1CC(C2=CC=CC=C2C1)NCC3=CC=C(C=C3)[N+](=O)[O-]
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethyl-5-thiazolyl)-2-thiazolamine
SMILES: CC1=C(SC(=N1)C)C2=CSC(=N2)NCCC3=CC(=C(C=C3)OC)OC
Compound: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-pyridinyl)piperazine
SMILES: CC1=C(C=CC(=C1OC)CN2CCN(CC2)C3=CC=CC=N3)OC
Compound: 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine
SMILES: CC1=C(C(=CC=C1)Cl)OCCN2CCCC2
Compound: N-(2-hydroxypropyl)-1-[(4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxamide
SMILES: CC(CNC(=O)C1CCN(CC1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)O
Compound: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]ethanone
SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)C(=O)C5=CC=CO5
Compound: 2-[[2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILES: CC1=C(C=C(C=C1)NC(=O)CN(C)CC(=O)NC2=CC(=CC=C2)F)S(=O)(=O)N3CCCCCC3
Compound: 1-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine
SMILES: C1CN(CCN1)CCOCCOC2=CC=CC=C2C3=CC=CC=C3
Compound: 2,6-bis(2-furanyl)-4-methyl-3-propyl-4-piperidinol
SMILES: CCCC1C(NC(CC1(C)O)C2=CC=CO2)C3=CC=CO3
Compound: N-(9-ethyl-3-carbazolyl)-2-(2-oxolanylmethylamino)acetamide
SMILES: CCN1C2=C(C=C(C=C2)NC(=O)CNCC3CCCO3)C4=CC=CC=C41
Compound: 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)-1-piperazinyl]ethanone
SMILES: CC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C3CCC(CC3)C4=CC=CC=C4
Compound: N-propan-2-yl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
SMILES: CC(C)NC(=O)CN1CCN(CC1)C2=NC=CC=N2
Compound: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-pyridinyl)ethanamine
SMILES: CN(CCC1=CC=CC=N1)CC2=CC(=C(C=C2)OC)OC
Compound: [4-(2-pyridinylmethyl)-1-piperazinyl]-thiophen-2-ylmethanone
SMILES: C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC=CS3
Compound: 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)CC3=CC4=C(C=C3[N+](=O)[O-])OCO4
Compound: 2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1CCC(CC1)N(CC(=O)N2CCC3=CC=CC=C3C2)C4CCCCC4
Compound: 3-[3-[(4-chlorophenyl)methylthio]-5-pyridin-4-yl-1,2,4-triazol-4-yl]-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C(=NN=C1SCC2=CC=C(C=C2)Cl)C3=CC=NC=C3
Compound: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-naphthalenylsulfonyl)piperazine
SMILES: C1CN(CCN1C2CC3=CC=CC=C3C2)S(=O)(=O)C4=CC5=CC=CC=C5C=C4
Compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetamide
SMILES: CN(C)CCCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)C4=CC=NC=C4
Compound: oleandrose
SMILES: [H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O
Compound: 2-(2-imino-3-thiazolyl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CN2C=CSC2=N
Compound: 1-[2-[(4-methylphenyl)thio]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES: CC1=CC=C(C=C1)SCCN2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC
Compound: 1-piperidinyl-[1-(3-pyridinylmethyl)-3-piperidinyl]methanone
SMILES: C1CCN(CC1)C(=O)C2CCCN(C2)CC3=CN=CC=C3
Compound: 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)CN(C)CC(=O)NC2=CC(=C(C=C2)F)Cl
Compound: 1-(1,2-diphenylethyl)piperidine
SMILES: C1CCN(CC1)C(CC2=CC=CC=C2)C3=CC=CC=C3
Compound: 2-(4-chlorophenoxy)butanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CCC(C(=O)OC1CC2CCC(C1)N2C)OC3=CC=C(C=C3)Cl
Compound: 5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILES: CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC
Compound: 4-phenyl-1-(4-phenylbutyl)piperidine
SMILES: C1CN(CCC1C2=CC=CC=C2)CCCCC3=CC=CC=C3
Compound: N-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILES: CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CN(C)C3=CC=CC=C3
Compound: 4-[2-[2,4-bis(4-ethoxyphenyl)-6-methyl-1-pyridin-1-iumyl]ethyl]morpholine
SMILES: CCOC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C)CCN3CCOCC3)C4=CC=C(C=C4)OCC
Compound: 2-[2,4-bis(4-ethoxyphenyl)-6-methyl-1-pyridin-1-iumyl]-N,N-diethylethanamine
SMILES: CCN(CC)CC[N+]1=C(C=C(C=C1C)C2=CC=C(C=C2)OCC)C3=CC=C(C=C3)OCC
Compound: 4-[2-[1-[4-(1-imidazolyl)phenyl]ethylidene]hydrazinyl]benzoic acid
SMILES: CC(=NNC1=CC=C(C=C1)C(=O)O)C2=CC=C(C=C2)N3C=CN=C3
Compound: LSM-15607
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Compound: 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Compound: [(1R,4aS)-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@@](C3CC2)(C)CN)C
Compound: 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3
Compound: N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3
Compound: 2-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C
Compound: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C
Compound: N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C
Compound: 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C
Compound: 3,3,3-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C
Compound: N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide
SMILES: CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C
Compound: N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C
Compound: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
SMILES: CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C
Compound: N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C
Compound: 1-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4
Compound: N-[(5S,6S,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3
Compound: 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F
Compound: 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
SMILES: CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C
Compound: 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
SMILES: CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C
Compound: N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C
Compound: 2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C
Compound: N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
SMILES: CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3=CC=CC=N3)C
Compound: (4S,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C
Compound: N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C
Compound: (4S,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C
Compound: 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3
Compound: 1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C
Compound: 1-(3,4-dichlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C
Compound: 1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C
Compound: N-[(5R,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C
Compound: 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(5R,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C
Compound: N-[(5S,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F
Compound: N-[(5R,6S,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3
Compound: N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide
SMILES: CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C