MonarchInit/C3PO huggingface dataset:
Compound: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO
Compound: 1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO
Compound: 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO
Compound: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO
Compound: 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO
Compound: N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3
Compound: N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO
Compound: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO
Compound: 4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide
SMILES: C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: 1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea
SMILES: COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F
Compound: (2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO
Compound: 1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea
SMILES: COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F
Compound: 1-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO
Compound: N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@@H](C)CO
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: 1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C)[C@@H](C)CO
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO
Compound: N-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO
Compound: N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO
Compound: N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C)[C@H](C)CO
Compound: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3
Compound: N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO
Compound: 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: 1-[[(2R,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO
Compound: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Compound: 1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
Compound: N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3
Compound: 4-[[[(2S,3R)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO
Compound: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: N-cyclobutyl-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide
SMILES: C1CC(C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F
Compound: 1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO
Compound: 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO
Compound: 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@H](C)CO
Compound: 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO
Compound: 4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@H](C)CO
Compound: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: CC1C(C(C(C(O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Compound: 2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone
SMILES: CCN1C2=NC(=NC(=C2C=C(C1=O)C3=CC=NN3)C)N
Compound: (3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-4-pyrimidinyl]-3-methylmorpholine
SMILES: C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=C4
Compound: 3-amino-6-(4-methylsulfonylphenyl)-N-phenyl-2-pyrazinecarboxamide
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C(=O)NC3=CC=CC=C3)N
Compound: 1-[5-bromo-4-methyl-2-[[(2S)-2-morpholinyl]methoxy]phenyl]-3-(5-methyl-2-pyrazinyl)urea
SMILES: CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OC[C@@H]3CNCCO3
Compound: 3-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
SMILES: CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
Compound: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
SMILES: CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C
Compound: 1-[3-[[(2R,3S,4R,5R)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILES: CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C3N=CN=C4N)O)O
Compound: GSK126
SMILES: CC[C@H](C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O
Compound: 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]-4-indazolecarboxamide
SMILES: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC=C(C=C4)CN5CCOCC5)C6CCCC6)C
Compound: 1-[1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide
SMILES: CCS(=O)(=O)N1CCC(CC1)C(C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C
Compound: N-(1-cyclohexyl-4-piperidinyl)-6-methoxy-7-[3-(1-piperidinyl)propoxy]-2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-quinazolinamine
SMILES: CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C5CCCCC5)OC)OCCCN6CCCCC6
Compound: 4-[4-(5,5-dimethyl-4H-thiazol-2-yl)-1-piperazinyl]-6-propylthieno[2,3-d]pyrimidine
SMILES: CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C
Compound: 3-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[4-[[4-(2-phenyl-3-pyrazolo[1,5-a]pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
SMILES: CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=CN5N=C4C6=CC=CC=C6
Compound: N-[(2S,3R,4R,5R,6R)-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-13-methyltetradecanamide
SMILES: CC(C)CCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
Compound: LSM-36379
SMILES: CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O
Compound: 4-[3-fluoro-5-(4-morpholinyl)phenyl]-N-[4-[3-(4-morpholinyl)-1,2,4-triazol-1-yl]phenyl]-2-pyrimidinamine
SMILES: C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)N6CCOCC6)F
Compound: N-[3-[[5-cyclopropyl-2-[3-(4-morpholinylmethyl)anilino]-4-pyrimidinyl]amino]propyl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)CN5CCOCC5
Compound: (4R)-2-[(5-hydroxy-1H-indol-3-yl)methyl]-4-thiazolidinecarboxylic acid
SMILES: C1[C@H](NC(S1)CC2=CNC3=C2C=C(C=C3)O)C(=O)O
Compound: 2-amino-3-(3-methoxy-4-sulfooxyphenyl)-2-methylpropanoic acid
SMILES: CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N
Compound: LSM-36391
SMILES: COC(=O)CCCCCCC(=O)NN=CC1=CC=C(O1)S(=O)(=O)O
Compound: LSM-36392
SMILES: C1=C(OC(=C1)S(=O)(=O)O)C=NNC(=O)CCCCCC(=O)NO
Compound: 4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Compound: (4aS,6S,7S,7aR)-6-[6-amino-8-[(4-chlorophenyl)thio]-9-purinyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol
SMILES: C1[C@H]2[C@@H]([C@@H]([C@H](O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O
Compound: butanoic acid [(4aS,6S,7S,7aS)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester
SMILES: CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC
Compound: 2-propyl-2-pentenoic acid
SMILES: CCCC(=CCC)C(=O)O
Compound: N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
SMILES: C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC(O)=O)OC)(=O)=O)[H])[H])OC)OC
Compound: N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide
SMILES: CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC(=CC=C3)NC(=O)C
Compound: [(3aR,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N[C@H]3CO
Compound: [(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
SMILES: CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO
Compound: [(3aR,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=CC(=CC=C5)F)CO
Compound: (3aS,4R,9bR)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILES: CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)NC5=C(C=CC(=C5)F)F)CO
Compound: (2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO
Compound: (3aS,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILES: CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)NC5=CC=C(C=C5)C(F)(F)F)CO
Compound: 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone
SMILES: CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)CN5CCOCC5)CO
Compound: [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone
SMILES: C1CC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)F)N[C@H]3CO
Compound: [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone
SMILES: CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)C5=CC=NC=C5)CO
Compound: [(3aS,4S,9bS)-1-(2-fluorophenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5F)CO
Compound: 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-pyridinyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone
SMILES: CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CN=CC=C4)N[C@H]2CO
Compound: [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
SMILES: CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC(=CC=C4)OC)C(=O)C5=CC=CC=C5F)CO
Compound: [(3aS,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone
SMILES: CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CC=CC=C4F)C(=O)C5=NC=CN=C5)CO
Compound: [(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCOCC5)CO
Compound: (3aR,4S,9bS)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILES: CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC(=CC=C4)F)C(=O)NC5=CC=CC=C5OC)CO
Compound: [(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC(=CC=C5)F)CO
Compound: [(3aS,4S,9bS)-1-(3-methoxyphenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC(=C5)OC)CO
Compound: trimethyl-[[3-[3-[(trimethylammonio)methyl]phenyl]azophenyl]methyl]ammonium
SMILES: C[N+](C)(C)CC1=CC(=CC=C1)N=NC2=CC=CC(=C2)C[N+](C)(C)C
Compound: (2S)-2-amino-5-[[amino(methylimino)methyl]amino]pentanoic acid
SMILES: CN=C(N)NCCC[C@@H](C(=O)O)N
Compound: 4-[3-(dimethylamino)propylamino]-7,8-dimethyl-3-quinolinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=C2C(=C(C=CC2=C1NCCCN(C)C)C)C
Compound: 1-(2-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3F
Compound: 3-(4-morpholinyl)-2-phenyl-1-[4-(trifluoromethyl)phenyl]-1-propanone
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F
Compound: 1-(3-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC(=CC=C3)F
Compound: (7S,9S)-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
Compound: 3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)-1-adamantanecarboxamide
SMILES: C1C2CC3(CC1CC(C3)(C2)C4=CC=C(C=C4)Cl)C(=O)NCC5=CC=NC=C5
Compound: 4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILES: CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O
Compound: 1-methyl-2-(nitrosomethylidene)pyridine
SMILES: CN1C=CC=CC1=CN=O
Compound: [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-trimethylammonium
SMILES: C[N+](C)(C)CC(=O)C1=CC(=C(C=C1)O)O
Compound: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-1-propanamine
SMILES: CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Compound: 1-[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone
SMILES: CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5
Compound: (1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO
Compound: (1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide
SMILES: COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO
Compound: 1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CCCCC5)C(=O)CC6=CC=CC=N6)CO
Compound: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone
SMILES: CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5
Compound: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)CC6=CC=NC=C6)CO
Compound: 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)CC6=CC=NC=C6)CO
Compound: 1-[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone
SMILES: CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5
Compound: 1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone
SMILES: CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5
Compound: 1-[(1R)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(2-pyridinyl)ethanone
SMILES: CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5
Compound: (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO
Compound: 1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone
SMILES: COC1=CC=C(C=C1)CN2CC3(CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC
Compound: 5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline
SMILES: CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCNCC3
Compound: (2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO
Compound: [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-trimethylammonium
SMILES: C[N+](C)(C)CC(C1=CC(=C(C=C1)O)O)O
Compound: 1,1-dimethyl-4-phenylpiperazin-1-ium
SMILES: C[N+]1(CCN(CC1)C2=CC=CC=C2)C
Compound: 2-acetyloxyethyl-ethyl-dimethylammonium
SMILES: CC[N+](C)(C)CCOC(=O)C
Compound: 2-(1H-imidazol-5-yl)ethyl-trimethylammonium
SMILES: C[N+](C)(C)CCC1=CN=CN1
Compound: ammonia dichloroplatinum(2+)
SMILES: N.N.Cl[Pt+2]Cl
Compound: (2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol
SMILES: C1[C@H](O[C@H]([C@H]1O)N2C=NC3=C2N=CN=C3N)CO
Compound: 3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILES: CN1CC[C@@]2(CC3=NC4=CC=CC=C4C=C3C[C@H]2C1)C5=CC(=CC=C5)O
Compound: cefalotin
SMILES: [H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]
Compound: N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine
SMILES: O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O
Compound: (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILES: C1CC2=CC(=C(C=C2[C@@H]3[C@@H]1NCC4=CC=CC=C34)O)O
Compound: (2R,3S,11bR)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILES: CC[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1C[C@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Compound: LSM-36456
SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.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: N-(2-methoxycyclohexyl)-2,5-dimethylaniline
SMILES: CC1=CC(=C(C=C1)C)NC2CCCCC2OC
Compound: (2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester
SMILES: CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
Compound: (1S,5R)-7-[4-(2-methylphenyl)phenyl]-3-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CN=CN=C5
Compound: N,N-dimethyl-3-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-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)CC5=CC=CC=C5
Compound: (-)-alpha-Bisabolol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1
Compound: LSM-36462
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)CN4CCOCC4
Compound: (1S,5R)-7-[4-(2-methylphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4C
Compound: 3-[4-[(1R,5S)-3-(phenylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N
Compound: (1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5)OC
Compound: (1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)F
Compound: (1S,5R)-3-(4-phenylphenyl)sulfonyl-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=NC=C6
Compound: (1S,5R)-7-[4-(3-fluorophenyl)phenyl]-3-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CN=CN=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)F
Compound: (1S,5R)-3-[(3-methoxyphenyl)methyl]-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)OC
Compound: (1S,5R)-3-(2-methoxyphenyl)sulfonyl-7-[4-(2-methylphenyl)phenyl]-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)C5=CC=CC=C5OC
Compound: LSM-36471
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)C4CCC4
Compound: 2-(4-morpholinyl)-1-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILES: C1COCCN1CC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5
Compound: 3-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N
Compound: (1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-[(1-methyl-4-imidazolyl)sulfonyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: 4-[[(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]oxazole
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=COC=N5
Compound: (1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-(3-methoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: N,N-dimethyl-4-[4-[(1S,5R)-3-(5-pyrimidinylmethyl)-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)CC5=CN=CN=C5
Compound: LSM-36478
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CN=CN=C4
Compound: 4-[4-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: (1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5)OC
Compound: LSM-36481
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC5=C(C=C4)OCO5
Compound: (1S,5R)-3-[(2-fluorophenyl)methyl]-7-[4-(4-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC=CC=C5F
Compound: LSM-36483
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=CC(=C4)OC
Compound: (1R,5S)-N-cyclohexyl-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5CCCCC5
Compound: (1R,5S)-7-[4-(3-methylphenyl)phenyl]-N-phenyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=CC=C5
Compound: LSM-36486
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC(=CC=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-7-[4-(3-cyanophenyl)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=CC=CC(=C5)C#N
Compound: LSM-36488
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=NC=C3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-7-[4-(3-methylphenyl)phenyl]-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C
Compound: (1R,5S)-N-(4-fluorophenyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=C(C=C5)F
Compound: cyclohexyl-[(1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCCCC5
Compound: 3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
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#N
Compound: 3-[4-[(1S,5R)-3-(3-chlorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC(=CC=C5)Cl
Compound: LSM-36494
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CN(C=N4)C
Compound: [(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(4-oxanyl)methanone
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCOCC5
Compound: LSM-36496
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4CCCCC4
Compound: cyclopropyl-[(1S,5R)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1CC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: (1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=N3)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: LSM-36499
SMILES: COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-3-methylsulfonyl-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: CS(=O)(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4
Compound: (1R,5S)-3-(2-fluorophenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=CC=C3F)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: LSM-36502
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: cyclopropyl-[(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1CC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)F
Compound: 3-[4-[(1S,5R)-3-(2-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC=C5F
Compound: N,N-dimethyl-3-[4-[(1S,5R)-3-(2-thiazolylmethyl)-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)CC5=NC=CS5
Compound: (1S,5R)-N-cyclohexyl-7-[4-(4-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: C1CCC(CC1)NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)F
Compound: LSM-36507
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC=C(C=C4)C(F)(F)F
Compound: 4-[4-[(1S,5R)-3-(2-fluorophenyl)sulfonyl-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)S(=O)(=O)C5=CC=CC=C5F
Compound: (1S,5R)-7-[4-(3-fluorophenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC(=CC=C4)F
Compound: (1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6
Compound: (1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-(2-pyridinylmethyl)-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)CC5=CC=CC=N5
Compound: 2-(dimethylamino)-1-[(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-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=CC=C4F
Compound: 1,3-benzodioxol-5-yl-[(1R,5S)-7-[4-(2-fluorophenyl)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=CC=CC=C6F
Compound: 4-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: 2-(dimethylamino)-1-[(1S,5R)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CN(C)C
Compound: LSM-36516
SMILES: C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-[(1-methyl-4-imidazolyl)sulfonyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)OC
Compound: N,N-dimethyl-3-[4-[(1S,5R)-3-[oxo(2-pyrazinyl)methyl]-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)C5=NC=CN=C5
Compound: 4-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: [(1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-pyridin-4-ylmethanone
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=NC=C5
Compound: LSM-36521
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1R,5S)-7-[4-(2-fluorophenyl)phenyl]-3-(phenylmethyl)-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=CC=C5F
Compound: (1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC(=CC=C3)F)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: LSM-36524
SMILES: COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5)OC
Compound: LSM-36525
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C
Compound: (1S,5R)-7-[4-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
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)NC5=CC=CC=C5OC
Compound: LSM-36527
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=NC=CN=C3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC6=C(C=C5)OCO6
Compound: cyclobutyl-[(1R,5S)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCC5
Compound: LSM-36530
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=NC=CS3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: 3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N
Compound: N,N-dimethyl-3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-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)CC5=COC=N5
Compound: 1-[(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CC5=CC=NC=C5
Compound: 4-[4-[(1S,5R)-3-[cyclohexyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: LSM-36535
SMILES: C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-3-(2-fluorophenyl)sulfonyl-7-[4-(3-methoxyphenyl)phenyl]-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)C5=CC=CC=C5F
Compound: N,N-dimethyl-4-[4-[(1S,5R)-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)N(C)C
Compound: LSM-36538
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C=CC6=CC=CC=C6
Compound: 3-[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=CC(=C5)C#N
Compound: (4-fluorophenyl)-[(1R,5S)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CN=CC=C5
Compound: LSM-36541
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=C(C=C4)C
Compound: 4-[4-[(1S,5R)-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]4CNC[C@@H]3N4
Compound: LSM-36543
SMILES: CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: (1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N
Compound: 4-[4-[(1S,5R)-3-(3-methoxyphenyl)sulfonyl-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)S(=O)(=O)C5=CC=CC(=C5)OC
Compound: 4-oxanyl-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5
Compound: 4-[4-[(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)OC
Compound: (1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)OC
Compound: (4-fluorophenyl)-[(1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=C(C=C5)F
Compound: 4-[4-[(1S,5R)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: (1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)F
Compound: 3-[4-[(1S,5R)-3-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC=CC=C5F
Compound: 4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: [(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(4-oxanyl)methanone
SMILES: C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: (1R,5S)-N-(4-methoxyphenyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5
Compound: 4-[4-[(1S,5R)-3-[oxo(pyridin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
Compound: N,N-dimethyl-4-[4-[(1R,5S)-3-[oxo(2-pyridinyl)methyl]-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)C(=O)C5=CC=CC=N5
Compound: [(1R,5S)-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-pyridin-4-ylmethanone
SMILES: COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=NC=C5
Compound: (1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CC=C6
Compound: LSM-36560
SMILES: CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C=CC4=CC=CC=C4
Compound: (1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=C(C=C4)OC
Compound: (4-fluorophenyl)-[(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: [(1R,5S)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(2-pyrazinyl)methanone
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=NC=CN=C5
Compound: (1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: (1S,5R)-3-[(2-methoxyphenyl)methyl]-7-(4-pyridin-4-ylphenyl)-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=CC=NC=C5
Compound: 2-[[(1S,5R)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]thiazole
SMILES: C1[C@@H]2C([C@@H](N2)CN1CC3=NC=CS3)C4=CC=C(C=C4)C5=CC=NC=C5
Compound: (1S,5R)-7-[4-(2-methoxyphenyl)phenyl]-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5OC
Compound: cyclopentyl-[(1S,5R)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
SMILES: C1CCC(C1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: (1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4
Compound: (1S,5R)-3-[(3-methoxyphenyl)methyl]-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)OC
Compound: LSM-36571
SMILES: CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CC(=CC=C4)OC
Compound: 3-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile
SMILES: C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N
Compound: (1R,5S)-N-(3-fluorophenyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC(=CC=C3)F)C4=CC=C(C=C4)C5=CN=CN=C5
Compound: (1R,5S)-7-[4-(2-methylphenyl)phenyl]-3-(3-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILES: CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5C
Compound: (1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide
SMILES: C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N