MonarchInit/C3PO huggingface dataset:
Compound: N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO
Compound: 3-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@@H](C)CO
Compound: 3-cyclohexyl-1-[[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: N-[[(4R,5R)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: LSM-31103
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO
Compound: LSM-31104
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO
Compound: LSM-31105
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO
Compound: N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO
Compound: LSM-31107
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO
Compound: N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO
Compound: N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: (2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO
Compound: 2-(dimethylamino)-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO
Compound: (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO
Compound: LSM-31113
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO
Compound: 3-cyclopentyl-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO
Compound: N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: 3-(3-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILES: CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F
Compound: LSM-31117
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO
Compound: N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO
Compound: N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: 4-[(4S,5S)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO
Compound: 4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: 1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
SMILES: CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@H](C)CO)C
Compound: N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO
Compound: (2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO
Compound: N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CNC)[C@H](C)CO
Compound: N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: (2R,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO
Compound: N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: (2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO
Compound: 4-[[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
Compound: 2-(dimethylamino)-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO
Compound: 2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO
Compound: N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: 1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO
Compound: LSM-31136
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO
Compound: LSM-31137
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO
Compound: N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO
Compound: 3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO
Compound: N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO
Compound: N-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: N-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO
Compound: N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO
Compound: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO
Compound: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO
Compound: 4-[(4S,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO
Compound: (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO
Compound: LSM-31150
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO
Compound: 4-[(4S,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO
Compound: 4-[(4S,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO
Compound: N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO
Compound: N-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO
Compound: N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: N-octadecanoyl-15-methylhexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO
Compound: (2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO
Compound: N-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO
Compound: LSM-31161
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO
Compound: LSM-31162
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@@H](C)CO
Compound: 3-cyclopentyl-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO
Compound: 4-carboxymethylenebut-2-en-4-olide
SMILES: [H]C(C(O)=O)=C1OC(=O)C=C1
Compound: LSM-31164
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO
Compound: N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO
Compound: (2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@H](C)CO)C
Compound: 3-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO
Compound: 2-(dimethylamino)-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO
Compound: (2S)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO
Compound: N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO
Compound: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO
Compound: 1-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO
Compound: 2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO
Compound: 3-cyclopentyl-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO
Compound: N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO
Compound: N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: LSM-31179
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO
Compound: LSM-31180
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO
Compound: 3-cyclopentyl-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO
Compound: N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
SMILES: CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@@H](C)CO)C
Compound: N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO
Compound: (2S,3R)-8-bromo-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)CC3CC3)Br)[C@H](C)CO
Compound: N-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO
Compound: 4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
Compound: N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO
Compound: N-[[(4S,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: 1-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO
Compound: 3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: LSM-31192
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO
Compound: 4-[[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO
Compound: LSM-31195
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO
Compound: LSM-31196
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO
Compound: N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: 1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
Compound: N-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO
Compound: N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO
Compound: LSM-31202
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO
Compound: N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO
Compound: 4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO
Compound: LSM-31205
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO
Compound: N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: 1-ethyl-2-methyl-N-[[4-(4-morpholinyl)phenyl]methylideneamino]-5-benzimidazolecarboxamide
SMILES: CCN1C(=NC2=C1C=CC(=C2)C(=O)NN=CC3=CC=C(C=C3)N4CCOCC4)C
Compound: 6-amino-4-[3-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILES: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC)CN4CCN(CC4)C5=CC=C(C=C5)F
Compound: (4-bromo-2,5-dimethyl-3-pyrazolyl)-(2,3-dihydroindol-1-yl)methanone
SMILES: CC1=NN(C(=C1Br)C(=O)N2CCC3=CC=CC=C32)C
Compound: 2-cyclopropyl-2-hydroxy-6-mercapto-3-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILES: CC1=C[N+](=CC=C1)C2C(C(=C(NC2(C3CC3)O)S)C#N)C4=CC=C(C=C4)[N+](=O)[O-]
Compound: 2-(5,8-dimethyl-2,4-dioxo-3-phenyl-1-pyrimido[5,4-b]indolyl)-N-(2-oxolanylmethyl)acetamide
SMILES: CC1=CC2=C(C=C1)N(C3=C2N(C(=O)N(C3=O)C4=CC=CC=C4)CC(=O)NCC5CCCO5)C
Compound: N-[4-[2-[3-(dimethylsulfamoyl)anilino]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NC3=CC(=CC=C3)S(=O)(=O)N(C)C
Compound: 3-(2,4-dimethoxyphenyl)-2-propenoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
SMILES: CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=C(C=C(C=C2)OC)OC)N
Compound: 1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)imidazole
SMILES: CC(C)(C)C1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 3-[4-(dimethylamino)phenyl]-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILES: CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)N(C)C)C(=S)NC
Compound: 4-(1H-indol-3-yl)butanoic acid [2-(3-methoxyanilino)-2-oxoethyl] ester
SMILES: COC1=CC=CC(=C1)NC(=O)COC(=O)CCCC2=CNC3=CC=CC=C32
Compound: 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
SMILES: C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl
Compound: 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILES: CCCCC1=C2CCCCC2=C(C(=N1)NCCO)C#N
Compound: 2-methyl-N-[1-(3-pyridinyl)ethylideneamino]-3-furancarboxamide
SMILES: CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2
Compound: LSM-31220
SMILES: C1CC(C(=NNC(=O)C2=CC=CC=C2O)C1)C(=O)C(F)(F)F
Compound: 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILES: CC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)Cl
Compound: 3-(1,3-dihydrobenzimidazol-2-ylidene)-1-ethylquinoline-2,4-dione
SMILES: CCN1C2=CC=CC=C2C(=O)C(=C3NC4=CC=CC=C4N3)C1=O
Compound: 2-(2,4-dichlorophenyl)-5-[ethoxy(hydroxy)methylidene]-4-thiazolone
SMILES: CCOC(=C1C(=O)N=C(S1)C2=C(C=C(C=C2)Cl)Cl)O
Compound: N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
SMILES: CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NN=C4N3C5=CC=CC=C5C=C4C
Compound: N-[[4-(diethylamino)phenyl]methylideneamino]-2-furancarboxamide
SMILES: CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CO2
Compound: N-butan-2-yl-6-[(4-ethoxyphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
SMILES: CCC(C)NC(=O)C1=CNC2=C(C1=O)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)OCC
Compound: 2-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid
SMILES: CC1=C(C=CO1)C(=O)NC2=CC=CC=C2C(=O)O
Compound: 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3CCCCC3
Compound: 2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-4-quinolinecarboxamide
SMILES: C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5Cl
Compound: 2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=C(S3)C)C(=O)N2C
Compound: N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)COC
Compound: N-[[5-(4-morpholinyl)-2-furanyl]methylideneamino]-2-nitrobenzamide
SMILES: C1COCCN1C2=CC=C(O2)C=NNC(=O)C3=CC=CC=C3[N+](=O)[O-]
Compound: 2-[2-[[4-oxo-3-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-2-sulfanylidene-5-thiazolidinylidene]methyl]phenoxy]acetic acid
SMILES: C1=CC=C(C(=C1)C=C2C(=O)N(C(=S)S2)NC=C3C=CC=CC3=O)OCC(=O)O
Compound: N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-morpholinylsulfonyl)benzamide
SMILES: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCOCC4
Compound: 2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile
SMILES: CC1=C(C(=O)N=N1)NNC2=CC=CC=C2C#N
Compound: 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-hydroxyphenyl)-2-propenamide
SMILES: C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)O
Compound: N-(3-chlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-2-benzofurancarboxamide
SMILES: CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)N3CCC4(CC3)OCCO4)C(=O)NC5=CC(=CC=C5)Cl
Compound: 1-[2-(4-chlorophenyl)-8-methyl-3-imidazo[1,2-a]pyridinyl]-N-[(3-fluorophenyl)methoxy]methanimine
SMILES: CC1=CC=CN2C1=NC(=C2C=NOCC3=CC(=CC=C3)F)C4=CC=C(C=C4)Cl
Compound: N-[2-(1H-benzimidazol-2-yl)ethyl]-3,5-dinitrobenzamide
SMILES: C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
Compound: 1-(cyclohexylmethyl)-4-phenylpiperazine
SMILES: C1CCC(CC1)CN2CCN(CC2)C3=CC=CC=C3
Compound: 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=C(NC1=O)N2C(=O)C=C(N2)C
Compound: 2,4-dioxo-1H-pyrimidine-5-carboxylic acid [2-(2-bromoanilino)-2-oxoethyl] ester
SMILES: C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CNC(=O)NC2=O)Br
Compound: 2-(2-benzoyl-1-pyrrolyl)-N-methyl-N-(phenylmethyl)acetamide
SMILES: CN(CC1=CC=CC=C1)C(=O)CN2C=CC=C2C(=O)C3=CC=CC=C3
Compound: N-(3-chloro-4-hydroxy-2,5-dimethylphenyl)benzenesulfonamide
SMILES: CC1=CC(=C(C(=C1O)Cl)C)NS(=O)(=O)C2=CC=CC=C2
Compound: N-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]benzenesulfonamide
SMILES: COC1=CC=C(C=C1)C2=NN(C=C2C=NNS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4
Compound: 2-ethyl-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]butanamide
SMILES: CCC(CC)C(=O)NCCC1=CC2=C(C=C(C=C2)OC)NC1=O
Compound: 4-chloro-2-[[(1-methyl-5-phenyl-2-imidazolyl)amino]methyl]phenol
SMILES: CN1C(=CN=C1NCC2=C(C=CC(=C2)Cl)O)C3=CC=CC=C3
Compound: 3-(1H-indol-3-yl)-2-(4-oxopent-2-en-2-ylamino)propanoic acid
SMILES: CC(=CC(=O)C)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Compound: 5,6-dimethyl-1-octyl-4-benzimidazolamine
SMILES: CCCCCCCCN1C=NC2=C1C=C(C(=C2N)C)C
Compound: 3-(2,5-dioxo-1-pyrrolidinyl)-N-(2-methyl-1,3-dioxo-5-isoindolyl)benzamide
SMILES: CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC(=CC=C3)N4C(=O)CCC4=O
Compound: 2-(1-methyl-2-phenyl-3-indolyl)ethanol
SMILES: CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)CCO
Compound: 3-(4-tert-butylphenyl)-4-[(1-methyl-2-pyrrolyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=CC=CN3C
Compound: 3-(3-phenyl-2,1-benzoxazol-5-yl)-2-propenoic acid
SMILES: C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=CC(=O)O
Compound: N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-thiophenecarboxamide
SMILES: CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CS3
Compound: 4-[(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C3=NNC(=S)N3N=CC4=C(C=CC=C4Cl)Cl
Compound: 2-[6-bromo-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]acetic acid
SMILES: C1=CC=C(C(=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Br)CC(=O)O)Cl
Compound: N'-[(3-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide
SMILES: C1=CC=NC(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
Compound: N-methyl-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(3-thiophenylmethyl)propanamide
SMILES: CN(CC1=CSC=C1)C(=O)CCC2=NN=C(O2)CCCC3=CC=CC=C3
Compound: 2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILES: C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NC4=CC=CC=C4N3
Compound: 4-(4-anilinoanilino)-2-quinazolinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NC2=CC=CC=C2C(=N1)NC3=CC=C(C=C3)NC4=CC=CC=C4
Compound: cyclopentanecarboxylic acid [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-3-pyrazolyl] ester
SMILES: CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3CCCC3)C(C)(C)C
Compound: N-[3-(benzenesulfonyl)-1-cyclohexyl-2-pyrrolo[3,2-b]quinoxalinyl]benzenesulfonamide
SMILES: C1CCC(CC1)N2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CC=C5)NS(=O)(=O)C6=CC=CC=C6
Compound: 5-(4-chlorophenyl)-4-(4-methylbenzoyl)oxolane-2,3-dione
SMILES: CC1=CC=C(C=C1)C(=O)C2C(OC(=O)C2=O)C3=CC=C(C=C3)Cl
Compound: 1-butyl-2-[(5-phenyl-2-oxazolyl)methylthio]-5-benzimidazolesulfonamide
SMILES: CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC3=NC=C(O3)C4=CC=CC=C4
Compound: 5-amino-4-(1,3-benzodioxol-5-ylhydrazo)-3-pyrazolone
SMILES: C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N
Compound: 2-(difluoromethyl)-4-benzo[h][1]benzopyranone
SMILES: C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F
Compound: 1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
SMILES: CC1=CC(=C(N1CCC2=CC=C(C=C2)OC)C)C(=O)CSC3=NN=NN3C
Compound: 4b,9b-dihydroxy-7,8-dihydro-6H-indeno[1,2-b]benzofuran-9,10-dione
SMILES: C1CC2=C(C(=O)C1)C3(C(=O)C4=CC=CC=C4C3(O2)O)O
Compound: 2-furanyl-[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazinyl]methanone
SMILES: CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=CO3
Compound: 1H-indol-3-yl-(4-methoxyphenyl)methanone
SMILES: COC1=CC=C(C=C1)C(=O)C2=CNC3=CC=CC=C32
Compound: 1-(1,3-benzothiazol-2-yl)-3-propylurea
SMILES: CCCNC(=O)NC1=NC2=CC=CC=C2S1
Compound: 5-(3,5-dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
SMILES: COC1=CC(=CC(=C1)C2=NC(=NO2)C3=CC=CC=C3)OC
Compound: N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-[(3-methyl-1-piperidinyl)sulfonyl]benzamide
SMILES: CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=COCCO4
Compound: 7-[[[1-(2-methylphenyl)-5-tetrazolyl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
SMILES: CC1=CC=CC=C1N2C(=NN=N2)SCC3=CC(=O)N4C=CSC4=N3
Compound: 2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES: C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)O
Compound: 4-methoxy-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
SMILES: CC1=CC=C(C=C1)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)OC
Compound: LSM-31277
SMILES: C1CCC2C3(CC1)OC(C(C2(C(=N)O3)C#N)(C#N)C#N)C4=CC=CC=C4
Compound: 4-chloro-N-[2-(4-nitroanilino)ethyl]benzamide
SMILES: C1=CC(=CC=C1C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])Cl
Compound: 1H-indazole-3-carboxylic acid methyl ester
SMILES: COC(=O)C1=NNC2=CC=CC=C21
Compound: 6-[2-(3-methoxyphenyl)ethenyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES: COC1=CC=CC(=C1)C=CC2=NC(=O)C3=CNN(C3=N2)C4=CC=CC=C4
Compound: N,3-dimethyl-5-propyl-N-(2-thiazolylmethyl)-2-benzofurancarboxamide
SMILES: CCCC1=CC2=C(C=C1)OC(=C2C)C(=O)N(C)CC3=NC=CS3
Compound: 3,4-dichloro-N-(4-chloro-3-methyl-5-isoxazolyl)benzamide
SMILES: CC1=NOC(=C1Cl)NC(=O)C2=CC(=C(C=C2)Cl)Cl
Compound: (2S)-2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester
SMILES: CC1=CC(=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
Compound: 2-pyridin-4-yl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide
SMILES: C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5
Compound: 7-(3-methoxypropyl)-3-(phenylmethyl)-8-(3-thiophenyl)purine-2,6-dione
SMILES: COCCCN1C2=C(N=C1C3=CSC=C3)N(C(=O)NC2=O)CC4=CC=CC=C4
Compound: 2-[5-[[2-imino-3-(2-methoxyphenyl)-4-oxo-5-thiazolidinylidene]methyl]-2-furanyl]benzoic acid
SMILES: COC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4C(=O)O)SC2=N
Compound: N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[4-methyl-2-(5-methyl-3-isoxazolyl)-5-thiazolyl]-1,2,4-triazol-3-yl]thio]acetamide
SMILES: CC1=CC(=NO1)C2=NC(=C(S2)C3=NN=C(N3C)SCC(=O)NC4=CC(=CC(=C4)Cl)Cl)C
Compound: 3-(4-methylanilino)-2-(3-thiophenyl)-2-propenenitrile
SMILES: CC1=CC=C(C=C1)NC=C(C#N)C2=CSC=C2
Compound: LSM-31289
SMILES: COCCN1C=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2N=CC5=CC(=C(C=C5)OC)OC
Compound: N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide
SMILES: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CC=CC=C5
Compound: [5-[(4-methoxy-1-naphthalenyl)oxymethyl]-3-isoxazolyl]-(4-methoxy-1-piperidinyl)methanone
SMILES: COC1CCN(CC1)C(=O)C2=NOC(=C2)COC3=CC=C(C4=CC=CC=C43)OC
Compound: N-(9-ethyl-3-carbazolyl)-2-[5-(4-morpholinylsulfonyl)-2-thiophenyl]acetamide
SMILES: CCN1C2=C(C=C(C=C2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCOCC4)C5=CC=CC=C51
Compound: 2-(1,3-dioxo-2-isoindolyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
SMILES: CC1=C2C(=CC=C1)SC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O
Compound: 2-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)-4-oxazolyl]methylidene]amino] ester
SMILES: CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2Cl)N
Compound: 4-[[oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester
SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=N4
Compound: 2-(3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
SMILES: C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
Compound: N3-(2,3-dimethylphenyl)-N1-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
SMILES: CC1=C(C(=CC=C1)NC(=O)C2CCCN(C2)C(=O)NC3=CC=CC=C3OC)C
Compound: 5-octyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILES: CCCCCCCCC1=NC(=S)NN1
Compound: N-(1-naphthalenylmethylideneamino)-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILES: C1=CC=C2C(=C1)C=CC=C2C=NNC(=O)CC3=CC(=O)NN3
Compound: 6-(2-methyl-3-imidazo[1,2-a]pyridinyl)-1H-pyrimidine-2-thione
SMILES: CC1=C(N2C=CC=CC2=N1)C3=CC=NC(=S)N3
Compound: 4-morpholinecarbodithioic acid [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl ester
SMILES: CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CSC(=S)N3CCOCC3
Compound: 3-(1-phthalazinylhydrazo)-2-indolone
SMILES: C1=CC=C2C(=C1)C=NN=C2NNC3=C4C=CC=CC4=NC3=O
Compound: N-[[4-(diethylamino)phenyl]methylideneamino]carbamic acid tert-butyl ester
SMILES: CCN(CC)C1=CC=C(C=C1)C=NNC(=O)OC(C)(C)C
Compound: 4-fluoro-L-threonine
SMILES: N[C@@H]([C@H](O)CF)C(O)=O
Compound: 5-[(4-fluorophenyl)methylamino]-2-(2-methoxyphenyl)-4-oxazolecarbonitrile
SMILES: COC1=CC=CC=C1C2=NC(=C(O2)NCC3=CC=C(C=C3)F)C#N
Compound: 3-(1-methyl-2-benzimidazolyl)-1-(3-methylphenyl)-2-pyrrolo[3,2-b]quinoxalinamine
SMILES: CC1=CC(=CC=C1)N2C(=C(C3=NC4=CC=CC=C4N=C32)C5=NC6=CC=CC=C6N5C)N
Compound: N-(2,3-dimethylphenyl)-5-(2-fluorophenyl)-6H-1,3,4-thiadiazin-2-amine
SMILES: CC1=C(C(=CC=C1)NC2=NN=C(CS2)C3=CC=CC=C3F)C
Compound: N-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES: C1=CC(=CC(=C1)F)NC2=NC=NC3=C2C=NN3
Compound: 1-piperidinecarboxylic acid (5-chloro-8-quinolinyl) ester
SMILES: C1CCN(CC1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3
Compound: 3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)C4=C(C=C(C=C4)OC)OC)F
Compound: 2-[[6-(4-morpholinyl)-4-oxo-3-(phenylmethyl)-2-quinazolinyl]thio]acetic acid ethyl ester
SMILES: CCOC(=O)CSC1=NC2=C(C=C(C=C2)N3CCOCC3)C(=O)N1CC4=CC=CC=C4
Compound: N-[(2S)-1-hydroxypropan-2-yl]-3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
SMILES: CC1=CC2=C(C=C1)N3C(=C4C=CC(=CC4=N3)C(=O)N[C@@H](C)CO)OC2
Compound: N-[3-[1-cyano-2-oxo-2-[(phenylmethyl)amino]ethylidene]-1-isoindolyl]-2-furancarboxamide
SMILES: C1=CC=C(C=C1)CNC(=O)C(=C2C3=CC=CC=C3C(=N2)NC(=O)C4=CC=CO4)C#N
Compound: 2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl]isoindole-1,3-dione
SMILES: CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)CN3C(=O)C4=CC=CC=C4C3=O
Compound: 4-formylbenzenesulfonate
SMILES: [H]C(=O)c1ccc(cc1)S([O-])(=O)=O
Compound: 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide
SMILES: CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC
Compound: N-(7-methyl-2-thiazolo[4,5-g][1,3]benzothiazolyl)propanamide
SMILES: CCC(=O)NC1=NC2=C(S1)C3=C(C=C2)N=C(S3)C
Compound: 1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILES: C1=CC(=CC(=C1)F)NC(=O)N(CC2=CC=C(C=C2)Cl)CC(C(F)(F)F)O
Compound: N-[(4-bromo-5-methyl-2-furanyl)methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
SMILES: CC1=CC=CC=C1N(CC(=O)NN=CC2=CC(=C(O2)C)Br)S(=O)(=O)C
Compound: (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N2C(=S)C(=NC23CCN(CC3)C)C4=CC=C(C=C4)F
Compound: 3-(3,5-dimethyl-1-pyrazolyl)-1,2-benzothiazole 1,1-dioxide
SMILES: CC1=CC(=NN1C2=NS(=O)(=O)C3=CC=CC=C32)C
Compound: 1-(2-fluorophenyl)-3-[2-(1-piperidinyl)phenyl]urea
SMILES: C1CCN(CC1)C2=CC=CC=C2NC(=O)NC3=CC=CC=C3F
Compound: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
SMILES: CCSC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=C(C=C3)C
Compound: 2-thiophenecarboxylic acid [4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenyl] ester
SMILES: CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)OC(=O)C4=CC=CS4)C#N
Compound: 5-(4-piperidinyl)-1,2-dihydropyrazol-3-one
SMILES: C1CNCCC1C2=CC(=O)NN2
Compound: 5-amino-N'-[(3-bromo-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-cyano-3-methyl-2-thiophenecarbohydrazide
SMILES: CC1=C(SC(=C1C#N)N)C(=O)NNC=C2C=CC(=O)C(=C2)Br
Compound: 5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILES: CC1=CC(=NC2=C(C(=O)NN12)N=NC3=CC=CC(=C3)C(F)(F)F)C
Compound: 2-hydroxy-1-(4-methylphenyl)-7-phenyl-3-(phenylmethyl)-4-pyrimido[1,2-b]pyridazin-5-iumone
SMILES: CC1=CC=C(C=C1)N2C3=[N+](C(=O)C(=C2O)CC4=CC=CC=C4)N=C(C=C3)C5=CC=CC=C5
Compound: 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
SMILES: C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4
Compound: 8-(3,5-dimethyl-1-pyrazolyl)quinoline
SMILES: CC1=CC(=NN1C2=CC=CC3=C2N=CC=C3)C
Compound: N-(5-chloro-2,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=CC(=C(C=C3OC)OC)Cl
Compound: 8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)CCS2)C
Compound: 4-[3-(2-phenoxyethoxy)-2-quinoxalinyl]morpholine
SMILES: C1COCCN1C2=NC3=CC=CC=C3N=C2OCCOC4=CC=CC=C4
Compound: 1-(4-ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
SMILES: CCOC1=CC=C(C=C1)NC(=S)NC2=CC=CC3=C2C=CN=C3
Compound: LSM-31333
SMILES: CC1=C(C(=NN1)N=CC2C(=O)CC(CC2=O)(C)C)C3=CC=CC=C3
Compound: 3,5-dimethyl-2,6-bis(4-methylphenyl)-4-piperidinone
SMILES: CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C
Compound: N-(3-chlorophenyl)-4-(9H-fluoren-9-yl)-1-piperazinecarboxamide
SMILES: C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NC5=CC(=CC=C5)Cl
Compound: 2-methyl-N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]propanamide
SMILES: CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C(C)C
Compound: 6,6-dimethyl-9-thiophen-2-yl-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILES: CC1(CC2=NC3=NC=NN3C(C2C(=O)C1)C4=CC=CS4)C
Compound: N-(4-tert-butylphenyl)-2-[4-(1-imidazolyl)phenoxy]acetamide
SMILES: CC(C)(C)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)N3C=CN=C3
Compound: 5-hydroxy-1,2-dimethyl-4,6-dinitro-3-indolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)[N+](=O)[O-])O)[N+](=O)[O-])C)C
Compound: LSM-31340
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC(C(=O)C(F)(F)F)Cl
Compound: 3-nitro-N'-(2,4,6-trichlorophenyl)benzohydrazide
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl
Compound: N-[2-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoethyl]-2-thiophenecarboxamide
SMILES: COC1=CC=CC(=CNNC(=O)CNC(=O)C2=CC=CS2)C1=O
Compound: 5-(4-chlorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=C(C=C4)Cl
Compound: [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(3,4-dimethoxyphenyl)sulfonyl-1-piperazinyl]methanone
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br)OC
Compound: N-[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]-2-(4-methyl-1-piperazinyl)acetamide
SMILES: CCC1=CC(=C(S1)NC(=O)CN2CCN(CC2)C)C(=O)C3=CC=C(C=C3)OC
Compound: N-(4-chlorophenyl)-N-ethyl-6-(propan-2-ylamino)-4-(trifluoromethyl)-3-pyridinecarboxamide
SMILES: CCN(C1=CC=C(C=C1)Cl)C(=O)C2=CN=C(C=C2C(F)(F)F)NC(C)C
Compound: 4-[2-(3-methoxyanilino)-4-thiazolyl]phenol
SMILES: COC1=CC=CC(=C1)NC2=NC(=CS2)C3=CC=C(C=C3)O
Compound: 2-amino-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILES: CCOC1=CC(=C2C3=C(CCCC3)NC(=C2C#N)N)C=CC1=O
Compound: 2-[2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]hydrazinyl]-4-oxo-N-(4-propoxyphenyl)-5,6-dihydro-1,3-thiazine-6-carboxamide
SMILES: CCCOC1=CC=C(C=C1)NC(=O)C2CC(=O)N=C(S2)NN=C(C)C=CC3=CC=C(C=C3)N(C)C
Compound: N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-4,6-bis(1-piperidinyl)-1,3,5-triazin-2-amine
SMILES: C1CCN(CC1)C2=NC(=NC(=N2)NN=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])N5CCCCC5
Compound: 5-(2-furanyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide
SMILES: C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3
Compound: N-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide
SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)NC(=S)NCC3=CC=CC=C3
Compound: 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-ethoxyphenyl)-7-triazolo[4,5-d]pyrimidinone
SMILES: CCOC1=CC=C(C=C1)N2C3=C(C(=O)N(C=N3)CC(=O)N4CCCC5=CC=CC=C54)N=N2
Compound: N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)thio]acetamide
SMILES: CC1=C(C=C(C=C1)NC(=O)CSC2=NN(C=N2)C3=CC=CC=C3)C
Compound: 6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=NN(C2=NC(=C(C(=O)N12)C#N)C3=CC=C(C=C3)C)C4=CC=CC=C4C
Compound: 3-chloro-N-propan-2-yl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
SMILES: CC(C)NC(=O)C1=CC2=NN3C4=C(COC3=C2C=C1)C=C(C=C4)Cl
Compound: 6-[5-(2-fluorophenyl)-3-pyrazolidinylidene]-4-nitro-1-cyclohexa-2,4-dienone
SMILES: C1C(NNC1=C2C=C(C=CC2=O)[N+](=O)[O-])C3=CC=CC=C3F
Compound: N-[3-[3-(4-fluorophenyl)-1-oxoprop-2-enyl]phenyl]acetamide
SMILES: CC(=O)NC1=CC=CC(=C1)C(=O)C=CC2=CC=C(C=C2)F
Compound: fentanyl
SMILES: CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1
Compound: N-hexacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
SMILES: O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 2,5-difluoro-N-[2-(4-morpholinylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILES: C1CCC2=C(C1)C3=C(N=C(N=C3S2)CN4CCOCC4)NS(=O)(=O)C5=C(C=CC(=C5)F)F
Compound: 1-ethyl-3-[[2-[(1-methyl-2-benzimidazolyl)thio]-1-oxoethyl]amino]thiourea
SMILES: CCNC(=S)NNC(=O)CSC1=NC2=CC=CC=C2N1C
Compound: 4-[[3-[(2-methoxyanilino)-oxomethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
SMILES: COC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCCCC3)NC(=O)CCC(=O)O
Compound: 2,4-dimethyl-5-[(2-methylphenyl)hydrazinylidene]-3-pyrrolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C(=NNC2=CC=CC=C2C)N=C1C)C
Compound: 3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILES: CSC1=NNC(=N1)C2=CC=C(C=C2)C(F)(F)F
Compound: 5-bromo-N-(5-methyl-2-pyridinyl)-2-thiophenesulfonamide
SMILES: CC1=CN=C(C=C1)NS(=O)(=O)C2=CC=C(S2)Br
Compound: 5-[(2-oxo-1H-quinolin-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILES: C1=CC=C2C(=C1)C=C(C(=O)N2)C=C3C(=O)NC(=S)NC3=O
Compound: 3-(1H-indol-3-yl)-N-[1-(3-nitrophenyl)ethylideneamino]propanamide
SMILES: CC(=NNC(=O)CCC1=CNC2=CC=CC=C21)C3=CC(=CC=C3)[N+](=O)[O-]
Compound: 4-(2,3-dihydroindol-1-yl)-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(1-imidazolyl)-4-oxobutanamide
SMILES: CCN(CCCNC(=O)CC(C(=O)N1CCC2=CC=CC=C21)N3C=CN=C3)C4=CC=CC(=C4)C