MonarchInit/C3PO huggingface dataset:
Compound: 4-[4-[(1S,5R)-3-[cyclobutyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCC5
Compound: (1S,5R)-3-[(2-methoxyphenyl)methyl]-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CC=C5
Compound: (1S,5R)-N-(2-fluorophenyl)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=CC=C5F
Compound: 3-[4-[(1R,5S)-3-[oxo(3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N
Compound: LSM-36580
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC=CC=C4F
Compound: 2-(dimethylamino)-1-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILES: CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=NC=C4
Compound: (1R,5S)-7-(4-phenylphenyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5
Compound: 1,3-benzodioxol-5-yl-[(1R,5S)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6
Compound: N,N-dimethyl-4-[4-[(1R,5S)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide
SMILES: CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5
Compound: LSM-36585
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C=CC6=CC=CC=C6
Compound: 4-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: (1S,5R)-7-[4-(3-pyridinyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CN=CC=C5
Compound: LSM-36588
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CC=CC=N4
Compound: N,N-dimethyl-3-[4-[(1S,5R)-3-[2-(4-morpholinyl)-1-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CN5CCOCC5
Compound: 1-[(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CC5=CC=NC=C5
Compound: 1-[(1S,5R)-7-[4-(1-cyclohexenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-(dimethylamino)ethanone
SMILES: CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CCCCC4
Compound: 2-[[(1S,5R)-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]thiazole
SMILES: COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=NC=CS5
Compound: 4-[4-[(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC6=C(C=C5)OCO6
Compound: (1S,5R)-7-[4-(2-methylphenyl)phenyl]-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5
Compound: (1S,5R)-3-(2-methoxyphenyl)sulfonyl-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CC=C5
Compound: N,N-dimethyl-3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide
SMILES: CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)N(C)C
Compound: [(1R,5S)-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(2-pyrazinyl)methanone
SMILES: COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=NC=CN=C5
Compound: LSM-36598
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=CC=C4F
Compound: (1R,5S)-3-(phenylmethyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=NC=C5
Compound: (1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5
Compound: 1-[(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)F
Compound: 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine
SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
Compound: 5-[2-(4-aminophenyl)ethenyl]benzene-1,3-diol
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)N
Compound: 8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: C1CCCN(CCC1)C(=O)C2C3C(=O)OC(C(N3C(C24C5=CC=CC=C5NC4=O)C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8
Compound: 2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC1CC(CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O
Compound: 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
SMILES: COC(=O)CS(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
Compound: 6-methoxy-2-[(5-nitro-2-furanyl)methyl]-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: COC1=C(C=C2C(N(CCC2=C1)CC3=CC=C(O3)[N+](=O)[O-])C4=CC=CS4)O
Compound: 2-(1H-benzimidazol-2-yl)-5-methyl-4-(phenylmethyl)-4H-pyrazol-3-one
SMILES: CC1=NN(C(=O)C1CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3
Compound: 2-(3,4-dichlorophenyl)-2,3-dihydro-1,3-benzoxazole
SMILES: C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl
Compound: 3-[5-[2-[4-(2-carboxyethenyl)-3-oxo-5-propyl-2-furanyl]propan-2-yl]-4-oxo-2-propyl-3-furanyl]-2-propenoic acid
SMILES: CCCC1=C(C(=O)C(O1)C(C)(C)C2C(=O)C(=C(O2)CCC)C=CC(=O)O)C=CC(=O)O
Compound: 1-[3-(benzenesulfonyl)-2-(1-piperidinyl)propyl]piperidine
SMILES: C1CCN(CC1)CC(CS(=O)(=O)C2=CC=CC=C2)N3CCCCC3
Compound: LSM-36615
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CN=CC=C3
Compound: 5'-(4-methylphenyl)-2-spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]one
SMILES: CC1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4NC3=O
Compound: LSM-36617
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CC=CS3
Compound: 15-methyl-9-hexadecenoic acid 2,3-dihydroxypropyl ester
SMILES: CC(C)CCCCC=CCCCCCCCC(=O)OCC(CO)O
Compound: N'-[2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2-piperidinyl]ethyl]-N-methyloxamide
SMILES: CC1=C(C=CC(=C1)F)S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC
Compound: N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]benzamide
SMILES: CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)N=C3N(C4=C(S3)C=CC=C4Cl)C
Compound: (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester
SMILES: CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(CS)N
Compound: LSM-36622
SMILES: CC1=CC2[C@](CC1)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)COC(=O)C
Compound: LSM-36623
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3CCCCC3
Compound: [4-(2-cyclopropyl-6-diphenoxyphosphorylimino-1-methyl-2,5-dihydropyridin-4-yl)phenyl]methanol
SMILES: CN1C(C=C(CC1=NP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)CO)C5CC5
Compound: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-2H-azocine-6,7-dicarboxylic acid dimethyl ester
SMILES: COC(=O)C1=CC(=CC(N(C=C1C(=O)OC)CC2=CC3=C(C=C2Br)OCO3)C4=CC=C(C=C4)CN5CCCC5)CCCO
Compound: LSM-36626
SMILES: CC1CCC=C[C@@H]2C([C@H]3C(=O)N([C@H]4C3(O2)C=CCN(C4=O)C(C)(C)C)CCCO)C(=O)O1
Compound: 5-methyl-2-[(3-methylphenyl)methylthio]-7-(2-methylpropyl)-N-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES: CC1=CC(=CC=C1)CSC2=NC3=NC(=C(C(N3N2)CC(C)C)C(=O)NC4=CC=CC=C4)C
Compound: 4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester
SMILES: CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC(=CC=C2)OC(F)(F)F)C3=CC=C(C=C3)CN4CCCC4)CCCO
Compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C(F)(F)F
Compound: 1-[1-[4-[(3-oxo-5-phenyl-4-morpholinyl)methyl]-1-triazolyl]-3-phenylpropan-2-yl]-3-phenylurea
SMILES: C1C(N(C(=O)CO1)CC2=CN(N=N2)CC(CC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4)C5=CC=CC=C5
Compound: LSM-36631
SMILES: C1CCN(C1)CC2=CC=C(C=C2)C3C4C5C(C(N3CC6=CC(=CC=C6)OC(F)(F)F)C=C4CCCO)C(=O)N(C5=O)C(=O)N
Compound: LSM-36632
SMILES: C1CC1C2C3C4C(C(N2CC5=C(C6=CC=CC=C6S5)Cl)C=C3C7=CC=C(C=C7)CO)C(=O)N(C4=O)C(=O)N
Compound: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazole-4-carboxamide
SMILES: C1=CC=C(C=C1)[C@@H]2[C@](N=C(O2)C3=CC=C(C=C3)OCCCO)(CCS(=O)(=O)C4=CC=CC=C4)C(=O)NCC(CO)O
Compound: 1-ethenyl-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline
SMILES: CC1CC2=CC(=C(C=C2C(N1CC3=CC=C(C=C3)OC)C=C)OC)OC
Compound: (2R,3R)-1-(1-adamantylmethyl)-2-[4-(hydroxymethyl)phenyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)-5-oxo-3-pyrrolidinecarboxamide
SMILES: CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1C2=CC=C(C=C2)CO)CC34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)[N+](=O)[O-]
Compound: 4-[(3S,6R,7S,8aS)-7-[[(4-fluorophenyl)methylamino]-oxomethyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylammonium
SMILES: C[N+](C)(C)CCCC[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC(=CC=C3)OCCO)C(=O)NCC4=CC=C(C=C4)F)C(=O)N1
Compound: [(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone
SMILES: C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5
Compound: (3R,3'R,4'S,6'R,8'S,8'aS)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=C(C=CC(=C6)C#CCCO)NC5=O)C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9
Compound: (3R,3'R,4'S,5'R)-7-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC(=CC(=C3N(C2=O)C)Br)C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC
Compound: 1-[(3R,3aR)-3-[(1S)-1-hydroxy-2-phenylethyl]-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrol-2-yl]-1-cyclohexanecarboxylic acid methyl ester
SMILES: COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O
Compound: 5-(4-morpholinyl)-6-nitro-2-(5,6,7,8-tetrahydronaphthalen-1-yl)isoindole-1,3-dione
SMILES: C1CCC2=C(C1)C=CC=C2N3C(=O)C4=CC(=C(C=C4C3=O)[N+](=O)[O-])N5CCOCC5
Compound: N-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-spiro[indole-3,2'-oxolane]yl]methyl]phenyl]acetamide
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC
Compound: [(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone
SMILES: C1COCCN1C(=O)[C@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CC5=CC=CC=C5CN=[N+]=[N-]
Compound: (2S,3R)-1-(1-adamantylmethyl)-2-[4-(hydroxymethyl)-2-iodophenyl]-N-[2-(4-morpholinyl)ethyl]-3-(4-nitrophenyl)-5-oxo-3-pyrrolidinecarboxamide
SMILES: C1COCCN1CCNC(=O)[C@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)CC45CC6CC(C4)CC(C6)C5)C7=CC=C(C=C7)[N+](=O)[O-]
Compound: N-(2-hydroxyphenyl)-N'-[(5-nitro-2-thiophenyl)methylideneamino]octanediamide
SMILES: C1=CC=C(C(=C1)NC(=O)CCCCCCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])O
Compound: (3aR,10bR)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-3a-(phenylmethyl)-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-4-one
SMILES: C1C2=CC=CC=C2[C@@H]3[C@](C(=O)N1CCS(=O)(=O)C4=CC=CC=C4)(N=C(O3)C5=CC=C(C=C5)OCCCO)CC6=CC=CC=C6
Compound: (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)I)N(C2=O)CC=C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC
Compound: 2-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-piperidinyl]methyl]isoindole-1,3-dione
SMILES: C1CN(CCC1CN2C(=O)C3=CC=CC=C3C2=O)CC4=CC(=CC=C4)OCCO
Compound: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCC5=O)CCO)[Si](C)(C)C6=CC=C(C=C6)OC
Compound: 1-azocanyl-[(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILES: C1CCCN(CCC1)C(=O)C2=C[C@@H](C[C@@H](O2)OCCCCO)C3=CC=CS3
Compound: N-(2-hydroxyphenyl)-N'-[(1-methyl-3-indolyl)methylideneamino]octanediamide
SMILES: CN1C=C(C2=CC=CC=C21)C=NNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O
Compound: [(2R,4R)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(1-piperidinyl)methanone
SMILES: C1CCN(CC1)C(=O)C2=C[C@@H](C[C@@H](O2)OCC3=CC=C(C=C3)CO)C4=CSC5=CC=CC=C54
Compound: 1-(3-aminophenyl)-4-triazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=CN(N=N1)C2=CC(=CC=C2)N
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9
Compound: LSM-36656
SMILES: CO[C@@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)OC(=O)NC3=CC=C(C=C3)Br)OC(=O)[C@@H](CC=CC[C@H](C(=O)O2)CC4=CC(=CC=C4)Br)CC5=CC(=CC=C5)Br
Compound: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxo-1-piperidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCCCC5=O)CCO)[Si](C)(C)F
Compound: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(phenylmethyl)-5H-oxazole-4-carboxamide
SMILES: C1=CC=C(C=C1)CNC(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4)CC5=CC=CC=C5CN=[N+]=[N-]
Compound: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILES: COC1=CC=CC=C1CN2[C@H]([C@]3(CC4=CC=CC=C4N(C3=O)CC(F)(F)F)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)CO
Compound: N-(3-ethylphenyl)carbamic acid [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester
SMILES: CCC1=CC(=CC=C1)NC(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)NC3=CC=CC=C3C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6)OC)CO
Compound: N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2'-spiro[indole-3,5'-oxolane]yl]-N-(phenylmethyl)acetamide
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCOC5=O)CC(=O)N(CCO)CC6=CC=CC=C6)[Si](C)(C)C7=CC=C(C=C7)OC
Compound: N-[(1S)-2-hydroxy-1-phenylethyl]-N-(3-methylbut-2-enyl)-3-phenyl-2-propynamide
SMILES: CC(=CCN([C@H](CO)C1=CC=CC=C1)C(=O)C#CC2=CC=CC=C2)C
Compound: 4-[[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-oxomethyl]amino]butyl-trimethylammonium
SMILES: CC(=O)NCCCC[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC=C(C=C3)O)C(=O)NCCCC[N+](C)(C)C)C(=O)N1
Compound: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCOC5=O)CCO)[Si](C)(C)C6=CC=C(C=C6)OC
Compound: LSM-36666
SMILES: COC(=O)CCCCCCC(=O)NN=C[C@H]([C@@H]([C@@H](CO)O)O)O
Compound: (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]-2-hydroxypropanamide
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)NC(=O)[C@H](C)O)N(C2=O)CC=C)CCO)[Si](C)(C)F
Compound: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenoxy]-2-oxanecarboxylic acid
SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
Compound: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1-benzo[cd]indolyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)N4C5=CC=CC6=C5C(=CC=C6)C4=O)N(C2=O)CC=C)CCN7C=C(N=N7)CCO)[Si](C)(C)C8=CC=C(C=C8)OC
Compound: [(4R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone
SMILES: C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4
Compound: 4-guanidinobenzoic acid
SMILES: NC(=N)Nc1ccc(cc1)C(O)=O
Compound: N-tetracosanoyl-14-methylhexadecasphinganine-1-phosphocholine
SMILES: O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 2-methoxy-3-methyl-9H-carbazole
SMILES: CC1=C(C=C2C(=C1)C3=CC=CC=C3N2)OC
Compound: N-(2-hydroxyphenyl)-8-oxo-8-[(2-oxo-1-naphthalenylidene)methylhydrazo]octanamide
SMILES: C1=CC=C2C(=C1)C=CC(=O)C2=CNNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O
Compound: 8-[2-[[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-2-furanyl]methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester
SMILES: CC1=NN=C(N1C)SC2=CC=C(O2)C=NNC(=O)CCCCCCC(=O)OC
Compound: 5-(3,3-dimethyl-2-oxobutoxy)-4-ethyl-7-methyl-1-benzopyran-2-one
SMILES: CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)C(C)(C)C
Compound: N-phenylcarbamic acid [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
Compound: (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILES: CC(C)C[C@H]1C(=O)N2[C@H](C[C@H]([C@H]2C3=CC=C(C=C3)O)C(=O)NCCCCCNC(=O)CS)C(=O)N1
Compound: 3-[3-(4-tert-butylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILES: CC(C)(C)C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3SC2=O
Compound: benzenecarbothioic acid S-(5-quinolinyl) ester
SMILES: C1=CC=C(C=C1)C(=O)SC2=CC=CC3=C2C=CC=N3
Compound: N'-(cinnamylideneamino)-N-(2-hydroxyphenyl)octanediamide
SMILES: C1=CC=C(C=C1)C=CC=NNC(=O)CCCCCCC(=O)NC2=CC=CC=C2O
Compound: (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-[(4-methylphenyl)thio]-N-[2-(4-morpholinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
SMILES: CC1=CC=C(C=C1)S[C@@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)C4CC5=CC=CC=C5C4)C(=O)NCCN6CCOCC6
Compound: (3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILES: CC(C)C[C@H]1C(=O)N2[C@H](C[C@H]([C@H]2C3=CC(=CC=C3)OCCO)C(=O)NCCCCCNC(=O)CS)C(=O)N1
Compound: (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCOC5=O)CCN6C=C(N=N6)CCO)[Si](C)(C)C7=CC=C(C=C7)OC
Compound: (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(phenylmethyl)-5H-oxazole-4-carboxamide
SMILES: C1=CC=C(C=C1)C[C@@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])C(=O)N
Compound: 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4
Compound: (3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-cyclohexenyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N
Compound: N-[2-(2-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILES: C1CCC2=NC3=NC=NN3C(=C2C1)NCCC4=CC=CC=C4F
Compound: 3-(3-chloro-4-fluorophenyl)-2-(propylthio)-5-(thiophen-2-ylmethylidene)-4-imidazolone
SMILES: CCCSC1=NC(=CC2=CC=CS2)C(=O)N1C3=CC(=C(C=C3)F)Cl
Compound: 3-[(3aS,10bS)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-3a-yl]propanoic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO
Compound: 3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N
Compound: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-oxazole-4-carboxamide
SMILES: COCCCNC(=O)[C@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-])CC4=CC=CC=C4CN=[N+]=[N-]
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
Compound: 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]-6-benzo[b][1,4]benzoxazepinone
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)N4C5=CC=CC=C5OC6=CC=CC=C6C4=O)N(C2=O)CC=C)CCO)[Si](C)(C)F
Compound: N'-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]-N-(2-hydroxyphenyl)octanediamide
SMILES: C1=CC=C(C(=C1)NC(=O)CCCCCCC(=O)NN=CC2=CC=C(C=C2)OCCO)O
Compound: LSM-36697
SMILES: CC=CC#CC#C[C@H]([C@@H](C=CCCCO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Compound: (4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-(phenylmethyl)-5H-oxazole-4-carboxamide
SMILES: COCCCNC(=O)[C@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)CC3=CC=CC=C3
Compound: N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO
Compound: N'-[(4-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-pyridinecarbohydrazide
SMILES: COC1=CC(=O)C(=CNNC(=O)C2=CC=CC=N2)C=C1
Compound: 1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-propen-1-one
SMILES: CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=CC(=C(C=C2OC)O)CC=C(C)C)O)C
Compound: 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)C(=O)OC
Compound: (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCC5=O)CCN6C=C(N=N6)CCO)[Si](C)(C)C7=CC=C(C=C7)OC
Compound: 8-[2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylidene]hydrazinyl]-8-oxooctanoic acid methyl ester
SMILES: CC1(COC(OC1)CCCC=NNC(=O)CCCCCCC(=O)OC)C
Compound: (4R,5'R)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenyl-3-spiro[1,5-dihydro-2-benzazepine-4,4'-5H-oxazole]one
SMILES: C1C2=CC=CC=C2CN(C(=O)[C@]13[C@H](OC(=N3)C4=CC=C(C=C4)OCCCO)C5=CC=CC=C5)C(=O)C6=CC=CC=C6
Compound: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-(5-methyl-2-pyridinyl)-1-oxo-3H-isoquinoline-4-carboxamide
SMILES: CC1=CN=C(C=C1)N2[C@H]([C@@](C3=CC=CC=C3C2=O)(C)C(=O)NCCC4=CC=C(C=C4)OC)C5=CC=C(C=C5)CO
Compound: (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-[[(5R)-3-oxo-5-phenyl-4-morpholinyl]methyl]-1-triazolyl]ethyl]-3-phenylpropanamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCN3C=C(N=N3)CN4[C@@H](COCC4=O)C5=CC=CC=C5
Compound: 1-(2-phenylethenylsulfonyl)-2,3-dihydropyridin-6-one
SMILES: C1CN(C(=O)C=C1)S(=O)(=O)C=CC2=CC=CC=C2
Compound: (3R,4R)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-(5-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES: CC1=CN=C(C=C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)NCCCN(C)C)C4=CC=C(C=C4)CO
Compound: 2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(C)(C)C
Compound: 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester
SMILES: COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1Cl
Compound: 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)C(=O)OC
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-oxomethoxy]ethoxy]phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxylic acid prop-2-enyl ester
SMILES: CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC=C(C=C3)O)C(=O)OCCOC4=CC=C(C=C4)[C@H]5[C@]6([C@H]([C@H]7N5[C@@H]([C@@H](OC7=O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)OCC=C)C%10=CC=CC=C%10NC6=O)C(=O)N1
Compound: 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]methyl]-N-(3-methylphenyl)-1-cyclohexanecarboxamide
SMILES: CC1=CC(=CC=C1)NC(=O)C2CCC(CC2)CNS(=O)(=O)C3=CC4=C(C=C3)N(CCO4)C(=O)C
Compound: LSM-36717
SMILES: C[C@H]([C@H]([C@H](CC=NNC(=O)CCCCCC(=O)NC1=CC=CC=C1O)O)O)O
Compound: (6S,7R,8aR)-N-[6-(dimethylamino)hexyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILES: CN(C)CCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1C3=CC(=CC=C3)OCCO
Compound: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-N-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxamide
SMILES: C1=CC=C(C(=C1)C[C@]2([C@@H](N(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)CO)C(=O)NCC(F)(F)F)I
Compound: N-[4-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]acetamide
SMILES: CCOC1=CC2=C(C=C1)NC(C3=C2C(=NC4=CC=C(C=C4)NC(=O)C)SS3)(C)C
Compound: (3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)N)C5=CC=CC=C5NC4=O)C6=CC=C(C=C6)O)C7=CC=CC=C7
Compound: LSM-36722
SMILES: C1=CC=C(C(=C1)C=NNC(=O)CCCCCCC(=O)NO)[N+](=O)[O-]
Compound: (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydrooxazole-4-carboxylic acid methyl ester
SMILES: COC(=O)[C@H]1[C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-]
Compound: N-(2-hydroxyphenyl)-7-[3-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)prop-1-enylhydrazo]-7-oxoheptanamide
SMILES: COC1=CC(=CC=CNNC(=O)CCCCCC(=O)NC2=CC=CC=C2O)C=CC1=O
Compound: N3-(1,3,5-trimethyl-4-pyrazolyl)-1H-1,2,4-triazole-3,5-diamine
SMILES: CC1=C(C(=NN1C)C)NC2=NNC(=N2)N
Compound: N-(4-phenoxyphenyl)carbamic acid [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC(=O)NC4=CC=CC=C4C5=CC=CC=C5)OC(=O)NC6=CC=CC=C6C7=CC=CC=C7
Compound: 7-[(3-fluoro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-N-(2-hydroxyphenyl)-7-oxoheptanamide
SMILES: C1=CC=C(C(=C1)NC(=O)CCCCCC(=O)NNC=C2C=C(C=CC2=O)F)O
Compound: LSM-36728
SMILES: CCOC(=O)[C@H]1CC=CC[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OC(=O)NC3=CC=C(C=C3)OC)OC1=O)C(=O)OCC
Compound: (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-(3-methoxypropyl)-2-(5-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES: CC1=CN=C(C=C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)NCCCOC)C4=CC=C(C=C4)CO
Compound: LSM-36730
SMILES: CO[C@@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)OC(=O)C3=C(C=CC=C3OC)OC)OC(=O)[C@H](CC=CC[C@@H](C(=O)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
Compound: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxo-1-piperidinyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)N4CCCCC4=O)N(C2=O)CC=C)CCO)[Si](C)(C)F
Compound: N-(3-isoxazolyl)-2-[4-[[(5R)-3-oxo-5-phenyl-4-morpholinyl]methyl]-1-triazolyl]acetamide
SMILES: C1[C@H](N(C(=O)CO1)CC2=CN(N=N2)CC(=O)NC3=NOC=C3)C4=CC=CC=C4
Compound: 8-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester
SMILES: COC1=C(C=C(C=C1)Br)C=NNC(=O)CCCCCCC(=O)OC
Compound: (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1-benzo[cd]indolyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one
SMILES: C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)N4C5=CC=CC6=C5C(=CC=C6)C4=O)N(C2=O)CC=C)CCN7C=C(N=N7)CCO)[Si](C)(C)C8=CC=C(C=C8)OC
Compound: 3-(3-methylphenyl)-2-(3-methylphenyl)imino-4-thiazolidinone
SMILES: CC1=CC(=CC=C1)N=C2N(C(=O)CS2)C3=CC=CC(=C3)C
Compound: 4-[[[(2S,3R,5aS,10aS)-3-(4-hydroxyphenyl)-5,10-dioxo-1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',3'-f]pyrazin-2-yl]-oxomethyl]amino]butyl-trimethylammonium
SMILES: C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C4=CC=C(C=C4)O
Compound: LSM-36737
SMILES: C(CCC(=O)NO)CC(=O)NN=C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O
Compound: 8-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester
SMILES: COC(=O)CCCCCCC(=O)NN=CC1=CC2=C(C=C1Br)OCO2
Compound: N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-hydroxyphenyl)octanediamide
SMILES: C1COC2=C(O1)C=CC(=C2)C=NNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O
Compound: LSM-36740
SMILES: CCOC(=O)[C@H]1CC=CC[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OC(=O)NC3=CC=C(C=C3)Br)OC1=O)C(=O)OCC
Compound: (3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-4-one
SMILES: C=CCN1CC2=CC=CC=C2[C@@H]3[C@](C1=O)(N=C(O3)C4=CC=C(C=C4)OCCCO)CCS(=O)(=O)C5=CC=CC=C5
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9
Compound: 8-[2-[[5-(hydroxymethyl)-2-furanyl]methylidene]hydrazinyl]-8-oxooctanoic acid
SMILES: C1=C(OC(=C1)C=NNC(=O)CCCCCCC(=O)O)CO
Compound: (6R,7S,8aS)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILES: C1[C@@H]([C@@H](N2[C@@H]1C(=O)NCC2=O)C3=CC=C(C=C3)O)C(=O)O
Compound: N'-[(2,3-diethoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)octanediamide
SMILES: CCOC1=CC=CC(=C1OCC)C=NNC(=O)CCCCCCC(=O)NC2=CC=CC=C2O
Compound: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazole-4-carboxamide
SMILES: C1=CC=C(C(=C1)C[C@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4CN=[N+]=[N-])C(=O)N)CN=[N+]=[N-]
Compound: 2-[3-[(3-cyclopentyl-4-oxo-2-phenylimino-5-thiazolidinylidene)methyl]-2-methyl-1-indolyl]acetamide
SMILES: CC1=C(C2=CC=CC=C2N1CC(=O)N)C=C3C(=O)N(C(=NC4=CC=CC=C4)S3)C5CCCC5
Compound: 2-[[(8-methoxy-1,8-dioxooctyl)hydrazinylidene]methyl]benzoic acid
SMILES: COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1C(=O)O
Compound: (3S)-1-[2-[2,2,2-tris(4-methoxyphenyl)ethoxy]ethyl]-3-piperidinecarboxylic acid
SMILES: COC1=CC=C(C=C1)C(COCCN2CCC[C@@H](C2)C(=O)O)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
Compound: (6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILES: C1[C@@H]([C@@H](N2[C@@H]1C(=O)NCC2=O)C3=CC=C(C=C3)O)C(=O)NCCCCCN
Compound: [(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone
SMILES: C1CCN(CC1)C(=O)[C@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CC5=CC=CC=C5N=[N+]=[N-]
Compound: (3S,4S)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3H-isoquinoline-4-carboxamide
SMILES: CN(C)CCCNC(=O)[C@@]1([C@@H](N(C(=O)C2=CC=CC=C21)CC3=CC=CC=C3OC)C4=CC=C(C=C4)CO)CC5=CC=CC=C5I
Compound: (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-[(4-methylphenyl)thio]-5-oxo-N-propan-2-yl-3-pyrrolidinecarboxamide
SMILES: CC1=CC=C(C=C1)S[C@@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)C4CC5=CC=CC=C5C4)C(=O)NC(C)C
Compound: (1R,2S)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid
SMILES: C1CC[C@H]([C@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O
Compound: LSM-36756
SMILES: B1(C[C@H]2C(=C(CN3N2C(=O)N(C3=O)C4=CC=CC=C4)COC)[C@H](O1)CCCC)O
Compound: N-phenylcarbamic acid [(2R,3R,4S,5R,6S)-5-[anilino(oxo)methoxy]-2-(hydroxymethyl)-6-methoxy-3-[oxo-[4-(trifluoromethyl)anilino]methoxy]-4-oxanyl] ester
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=C(C=C2)C(F)(F)F)OC(=O)NC3=CC=CC=C3)OC(=O)NC4=CC=CC=C4
Compound: 4-cyclohexyl-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILES: C1CCC(CC1)N2C(=NNC2=S)C3=CN=CC=C3
Compound: 7-[2-[(2-methylphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
SMILES: CC1=CC=CC=C1C=NNC(=O)CCCCCC(=O)O
Compound: (3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9
Compound: N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]acetamide
SMILES: C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)NC(=O)C)N(C2=O)CC=C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC
Compound: LSM-36762
SMILES: C1=CC=C(C=C1)CNC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@H]([C@@H]4C(=O)N2C5=C(C(=CC=C5)Cl)CO)C(=O)O
Compound: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILES: COCCCN1C2=CC=CC=C2C[C@@]3(C1=O)[C@@H](N(C(=O)C4=CC=CC=C34)CC5=CC=CC=C5C(F)(F)F)C6=CC=C(C=C6)CO
Compound: LSM-36764
SMILES: C(CCC(=O)NO)CC(=O)NN=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Compound: LSM-36765
SMILES: C1CC(=O)N[C@@H](COC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
Compound: LSM-36766
SMILES: C[C@H]1CC=CC[C@H](C(=O)N2CCC[C@H]2CNC1=O)CC(=O)NCC3=CC=C(C=C3)Cl
Compound: LSM-36767
SMILES: C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2
Compound: LSM-36768
SMILES: CC(=O)N[C@@H]1CC=CCCCOC(=O)[C@@H]2CCCN2C1=O
Compound: LSM-36769
SMILES: C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl
Compound: LSM-36770
SMILES: C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
Compound: LSM-36771
SMILES: C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2
Compound: LSM-36772
SMILES: C[C@H]1CC=CCCCN[C@@H](COC1=O)C2=CC=CC=C2
Compound: LSM-36773
SMILES: CN1C[C@H](NC(=O)CCC=CC[C@H](C1=O)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
Compound: LSM-36774
SMILES: C1CC(=O)N[C@@H](COC(=O)N(CC=C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3
Compound: LSM-36775
SMILES: C1CC(=O)N[C@H]2[C@H](CC3=CC=CC=C23)OC(=O)[C@@H](CC=C1)CC(=O)NCC4=CC=C(C=C4)Cl
Compound: LSM-36776
SMILES: CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2
Compound: LSM-36777
SMILES: CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F
Compound: LSM-36778
SMILES: C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl
Compound: LSM-36779
SMILES: CC(=O)CCCCC[C@@H](C(=O)NC1CCCCN1C)C(=O)NC2=NC(=CS2)C3=CC=CC=C3
Compound: 3-(3-anilino-3-oxoprop-1-enyl)-N-hydroxybenzamide
SMILES: C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO
Compound: 4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)-1-piperidinecarboxamide
SMILES: CC(=O)NC1CCN(CC1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N
Compound: pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate
SMILES: C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F
Compound: N4-(2-amino-5-thiophen-2-ylphenyl)-N1-[2-(4-methyl-1-piperazinyl)ethyl]benzene-1,4-dicarboxamide
SMILES: CN1CCN(CC1)CCNC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CS4)N
Compound: N4-hydroxy-N1-methylbenzene-1,4-dicarboxamide
SMILES: CNC(=O)C1=CC=C(C=C1)C(=O)NO
Compound: N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-4-methylbenzamide
SMILES: CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC2=C(C=C(C=C2)F)N
Compound: N3-hydroxy-N1-phenylbenzene-1,3-dicarboxamide
SMILES: C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)C(=O)NO
Compound: LSM-36787
SMILES: CC1=C(C=C2C(=C1)C=CN2CC3=CC=C(C=C3)OC)C(=O)NO
Compound: N-hydroxy-4-pyridinecarboxamide
SMILES: C1=CN=CC=C1C(=O)NO
Compound: (3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: N-hydroxy-1-cyclopentenecarboxamide
SMILES: C1CC=C(C1)C(=O)NO
Compound: N,N-dihydroxy-L-tyrosine
SMILES: ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: (3S)-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-3-pyrrolidinamine
SMILES: CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CC[C@@H](C3)N
Compound: 4-methyl-N-[(3R)-3-pyrrolidinyl]-5-isoquinolinesulfonamide
SMILES: CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N[C@@H]3CCNC3
Compound: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethylisoquinoline
SMILES: CCC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCNCC3
Compound: N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=N4
Compound: 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-pyridinylamino)-4-thiazolone
SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=N3)O
Compound: N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiophenecarboxamide
SMILES: CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O
Compound: N-[5-fluoro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide
SMILES: C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)F)NC(=O)C4=CC=CS4
Compound: 2-(2-chloroanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone
SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3Cl)O
Compound: N-[3-methoxy-4-(4-methyl-1-piperazinyl)phenyl]-1-(4-methoxyphenyl)-6-pyrazolo[3,4-d]pyrimidinamine
SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=C4C=NN(C4=N3)C5=CC=C(C=C5)OC)OC
Compound: 5-[(3,4-dichlorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide
SMILES: CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC(=C(C=C3)Cl)Cl
Compound: N-(4,5-dihydrothiazol-2-yl)-3-(2,4-dimethoxyphenyl)-2-propenamide
SMILES: COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC
Compound: 5-[(2-fluorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide
SMILES: CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3F
Compound: 5-[(3-chlorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide
SMILES: CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC(=CC=C3)Cl
Compound: N-(4,5-dihydrothiazol-2-yl)-3-(4-phenylphenyl)-2-propenamide
SMILES: C1CSC(=N1)NC(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3
Compound: 1-hydroxy-6-nitro-2-phenyl-3-indazol-2-iumcarbonitrile
SMILES: C1=CC=C(C=C1)[N+]2=C(C3=C(N2O)C=C(C=C3)[N+](=O)[O-])C#N
Compound: 1-(4-methoxyphenyl)-N,N-dipropyl-4-pyrazolo[3,4-d]pyrimidinamine
SMILES: CCCN(CCC)C1=NC=NC2=C1C=NN2C3=CC=C(C=C3)OC
Compound: N-[1,4-dioxo-3-(4-phenyl-1-piperazinyl)-2-naphthalenyl]benzamide
SMILES: C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC(=O)C5=CC=CC=C5
Compound: 3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILES: C1CCC2=NC=C(N2CC1)C3=CC=C(C=C3)C4=CC=CC=C4
Compound: 4-[(1,4-dioxo-2-naphthalenyl)amino]benzenesulfonamide
SMILES: C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)N
Compound: N-(2-methyl-1-benzimidazolyl)-1-(5-nitro-2-thiophenyl)methanimine
SMILES: CC1=NC2=CC=CC=C2N1N=CC3=CC=C(S3)[N+](=O)[O-]
Compound: 4-(3-chloro-2-fluorophenoxy)-1-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-cyclohexanecarboxylic acid
SMILES: C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O
Compound: (1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O
Compound: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone
SMILES: C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6
Compound: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)NC5=NC=CS5
Compound: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)NC5=NC=CS5
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)NC5=NC=CS5
Compound: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone
SMILES: C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)OC5=CC=CC=C5)O
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4
Compound: N-[[(2R,4R)-4-[acetyl-[(4-methyl-5-isoquinolinyl)sulfonyl]amino]-2-pyrrolidinyl]methyl]acetamide
SMILES: CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N([C@@H]3C[C@@H](NC3)CNC(=O)C)C(=O)C
Compound: N-(2-ethoxyphenyl)-2-(4-methoxyphenoxy)propanamide
SMILES: CCOC1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)OC
Compound: 2,2,3,3-tetramethyl-N-[4-[4-[[oxo-(2,2,3,3-tetramethylcyclopropyl)methyl]amino]phenyl]sulfonylphenyl]-1-cyclopropanecarboxamide
SMILES: CC1(C(C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4C(C4(C)C)(C)C)C
Compound: plerixafor
SMILES: C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3
Compound: 3-ethyl-2-[(3,5,5-trimethyl-1-cyclohex-2-enylidene)methyl]-1,3-benzoxazol-3-ium
SMILES: CC[N+]1=C(OC2=CC=CC=C21)C=C3CC(CC(=C3)C)(C)C
Compound: 4-(2-amino-1-hydroxypropyl)-2-methoxyphenol
SMILES: CC(C(C1=CC(=C(C=C1)O)OC)O)N
Compound: LSM-36830
SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Compound: N-acetyloctopamine
SMILES: CC(=O)NCC(O)C1=CC=C(O)C=C1
Compound: 1,2,3,4-tetrahydronaphthalen-2-amine
SMILES: C1CC2=CC=CC=C2CC1N
Compound: 3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-1-propanamine
SMILES: [C-]#[N+]C1=CC2=C(C=C1)C(OC2)(CCCN)C3=CC=C(C=C3)F
Compound: 2-amino-1-(3,4,5-trimethoxyphenyl)ethanol
SMILES: COC1=CC(=CC(=C1OC)OC)C(CN)O
Compound: 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
Compound: 2-amino-3-(2-chloro-4,5-dihydroxyphenyl)propanoic acid
SMILES: C1=C(C(=CC(=C1O)O)Cl)CC(C(=O)O)N
Compound: 3-(2-chloro-10-oxido-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]
Compound: 5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione
SMILES: C(C(C1C(C(=O)C(=O)O1)O)O)O
Compound: 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
SMILES: COC1=C(C=CC(=C1)CC(CO)O)O
Compound: 5-[4-[bis(2-chloroethyl)amino]phenyl]-8-bromo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)N(CCCl)CCCl)O)Br
Compound: 4-(fluoromethyl)-4-hydroxy-2-oxanone
SMILES: C1COC(=O)CC1(CF)O
Compound: (2S,3S,4S,5R)-6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
SMILES: C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=CN2)CCN
Compound: 2-amino-1-(2-chlorophenyl)-1-propanol
SMILES: CC(C(C1=CC=CC=C1Cl)O)N
Compound: 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Compound: 1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILES: CC1C2=CC=CC=C2CCN1
Compound: 4-acetamido-N-(2-aminocyclohexyl)benzamide
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)NC2CCCCC2N
Compound: 2-amino-3-(5-hydroxy-1-benzothiophen-3-yl)propanoic acid
SMILES: C1=CC2=C(C=C1O)C(=CS2)CC(C(=O)O)N
Compound: 6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILES: CC1C2=CC(=C(C=C2CCN1)OC)O
Compound: (2S,3S,4S,5R)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
SMILES: C1=CC(=C(C=C1CCN)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
Compound: 9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F
Compound: N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-pyridinamine
SMILES: CC1=C(C2=CC=CC=C2N1)C(C3=CC=C(C=C3)Cl)NC4=CC=CC=N4
Compound: 2-[(2-oxo-1-naphthalenylidene)methylamino]-N-(1-phenylethyl)benzamide
SMILES: CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC=C3C(=O)C=CC4=CC=CC=C43
Compound: 2-amino-2-cyclopropyl-2-(4-phosphonophenyl)acetic acid
SMILES: C1CC1C(C2=CC=C(C=C2)P(=O)(O)O)(C(=O)O)N
Compound: (1R,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
SMILES: CN1[C@@H]2CCC1C([C@H](C2)C3=CC=C(C=C3)I)C(=O)OC
Compound: 5-[(2,4,5-trihydroxyphenyl)methyl]imidazolidine-2,4-dione
SMILES: C1=C(C(=CC(=C1O)O)O)CC2C(=O)NC(=O)N2
Compound: 1-(4-hydroxyphenyl)ethane-1,2-diol
SMILES: C1=CC(=CC=C1C(CO)O)O
Compound: 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline
SMILES: CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N
Compound: 2-amino-1-(3,4-dimethoxyphenyl)ethanol
SMILES: COC1=C(C=C(C=C1)C(CN)O)OC
Compound: 5-(1-amino-2-hydroperoxyethyl)benzene-1,3-diol
SMILES: C1=C(C=C(C=C1O)O)C(COO)N
Compound: 5-[2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
SMILES: CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Compound: 2-amino-3-(2,4-dihydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C=C1O)O)CC(C(=O)O)N
Compound: 3-(1-ethyl-2-pyrrolidinyl)pyridine
SMILES: CCN1CCCC1C2=CN=CC=C2
Compound: (4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)-1-oxoethyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES: CC(C)(C)NCC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(C(=O)[C@]4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O
Compound: 2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C=C1O)N)CC(C(=O)O)N
Compound: hexane-1,2,3,4,5,6-hexol
SMILES: C(C(C(C(C(CO)O)O)O)O)O