MonarchInit/C3PO huggingface dataset:
Compound: N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
SMILES: CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C
Compound: LSM-25528
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCCC3)C)[C@@H](C)CO
Compound: N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
SMILES: CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@@H](C)CO)C
Compound: N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO
Compound: (2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO
Compound: 2-Hydroxy-6-oxoocta-2,4,7-trienoate
SMILES: OC(=O)C(\O)=C\C=C\C(=O)C=C
Compound: 3-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-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)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO
Compound: (2R)-2-[(4R,5S)-8-bromo-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO
Compound: N-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO
Compound: LSM-25537
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO
Compound: N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: (2S)-2-[(4S,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO
Compound: 2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO
Compound: N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO
Compound: 3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-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)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: LSM-25544
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@H](C)CO
Compound: (2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CNC)[C@@H](C)CO
Compound: 2-[[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO
Compound: N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO
Compound: (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO
Compound: (2S)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CNC)[C@@H](C)CO
Compound: (2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-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#CC3=CC=CC=C3OC)[C@@H](C)CO)C
Compound: N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: (2R,3S,4S)-leucocyanidin
SMILES: O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: LSM-25552
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@H](C)CO
Compound: 1-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)Br)[C@H](C)CO
Compound: LSM-25554
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO
Compound: LSM-25555
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO
Compound: N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Compound: sodium hexanoate
SMILES: [Na+].CCCCCC([O-])=O
Compound: (2S)-2-[(4R,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CNC)[C@@H](C)CO
Compound: 3-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: (2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO
Compound: N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO
Compound: (2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]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)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO
Compound: 2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO
Compound: 2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO
Compound: LSM-25565
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO
Compound: (2S)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO
Compound: 3-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO
Compound: (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO
Compound: (2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]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)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO
Compound: 2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO
Compound: (2R)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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=C3OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 2-cyclopropyl-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO
Compound: 4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: 3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: LSM-25575
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO
Compound: (2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-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)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO
Compound: (2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide
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)CC4=CC=CC=C4)[C@H](C)CO
Compound: (2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: (2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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=C3OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-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)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO
Compound: (2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO
Compound: (2S)-2-[(4S,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO
Compound: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-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=CC(=CC=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO
Compound: 2-cyclopropyl-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@H](C)CO
Compound: N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO
Compound: 3-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO
Compound: (2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO
Compound: LSM-25589
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO
Compound: N-[[(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO
Compound: 4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: (2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CNC)[C@H](C)CO
Compound: LSM-25594
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)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO
Compound: (2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-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)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO
Compound: N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
SMILES: CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C
Compound: N-[[(2S,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO
Compound: LSM-25598
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO
Compound: N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO
Compound: (2R,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]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=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO
Compound: 1-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO
Compound: 4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-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=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
Compound: (2S)-2-[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@@H](C)CO)C
Compound: (2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO
Compound: (2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$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)O[C@@H]1CN(C)C)[C@@H](C)CO
Compound: 1,4-dimethoxy-10H-acridine-9-thione
SMILES: COC1=C2C(=C(C=C1)OC)NC3=CC=CC=C3C2=S
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-4-quinazolinamine
SMILES: COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4
Compound: 2,4-dihydroxy-3,6-dimethylbenzoic acid ethyl ester
SMILES: CCOC(=O)C1=C(C(=C(C=C1C)O)C)O
Compound: (4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol
SMILES: CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O
Compound: N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester
SMILES: CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2
Compound: 4-[(4-methylphenyl)thio]-2-thieno[2,3-c]pyridinecarboxamide
SMILES: CC1=CC=C(C=C1)SC2=C3C=C(SC3=CN=C2)C(=O)N
Compound: 7-methoxy-5-methyl-2-phenyl-1-benzopyran-4-one
SMILES: CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC
Compound: 6-phenyl-2-imidazo[2,1-b][1,3,4]thiadiazolesulfonamide
SMILES: C1=CC=C(C=C1)C2=CN3C(=N2)SC(=N3)S(=O)(=O)N
Compound: 7,7-dimethyleicosa-5,8-dienoic acid
SMILES: CCCCCCCCCCCC=CC(C)(C)C=CCCCC(=O)O
Compound: 3,7-dimethoxy-2-phenyl-1-benzopyran-4-one
SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC
Compound: (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one
SMILES: CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O
Compound: 3-(4-prop-2-enyl-1-piperazinyl)-2-quinoxalinecarbonitrile
SMILES: C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N
Compound: 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILES: CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C
Compound: 9H-pyrido[3,4-b]indol-3-ylmethanol
SMILES: C1=CC=C2C(=C1)C3=CC(=NC=C3N2)CO
Compound: 1,3,5-trimethoxy-2-(2,4,6-trimethoxyphenyl)benzene
SMILES: COC1=CC(=C(C(=C1)OC)C2=C(C=C(C=C2OC)OC)OC)OC
Compound: 4-iodo-N-[1-(phenylmethyl)-4-piperidinyl]benzamide
SMILES: C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
Compound: 3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(C5=CC=CC=C5N4)NC3=O
Compound: 2-[(4-hydroxyphenyl)methyl]propanedinitrile
SMILES: C1=CC(=CC=C1CC(C#N)C#N)O
Compound: (3S)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C=C2[C@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Compound: 2-(4-methoxyphenyl)-1-benzopyran-4-one
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Compound: 2-phenyl-4-quinolinecarboxylic acid
SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
Compound: 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-1-benzopyran-4-one
SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)OC
Compound: (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran
SMILES: COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC
Compound: (1S,2R)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILES: CCCN(CCC)[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC
Compound: (2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)OC)OC)O)OC
Compound: 2-Hydroxy-cis-hex-2,4-dienoate
SMILES: C\C=C/C=C(/O)C(O)=O
Compound: 2-[[1-oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid
SMILES: CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O
Compound: 3-(1,3-benzodioxol-5-yl)-4,5,7-trimethoxy-1-benzopyran-2-one
SMILES: COC1=CC(=C2C(=C1)OC(=O)C(=C2OC)C3=CC4=C(C=C3)OCO4)OC
Compound: eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
Compound: 4-amino-2-hydroxybenzoic acid phenyl ester
SMILES: C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O
Compound: N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
Compound: 4-methyl-N-(phenylmethyl)benzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=C2
Compound: (2R)-2-acetamido-3-(3,7-dimethylocta-2,6-dienylthio)propanoic acid
SMILES: CC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C
Compound: 5-(4-fluorophenyl)-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxylic acid methyl ester
SMILES: COC(=O)C1=C2N=C(C=C(N2N=C1)C(F)(F)F)C3=CC=C(C=C3)F
Compound: acetic acid 2-(7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl)propan-2-yl ester
SMILES: CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Compound: acetic acid [5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester
SMILES: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl
Compound: 2,3-dihydrodipicolinate(2-)
SMILES: [O-]C(=O)C1CC=CC(=N1)C([O-])=O
Compound: 1-(2,6-diethylphenyl)-3-(1H-indazol-6-yl)thiourea
SMILES: CCC1=C(C(=CC=C1)CC)NC(=S)NC2=CC3=C(C=C2)C=NN3
Compound: 2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
SMILES: CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)C)CC3=CC=CS3
Compound: [5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILES: CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=CC=C(O2)CN3C(=C(C(=N3)C)[N+](=O)[O-])C
Compound: 1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonyl-4-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)Cl
Compound: 2-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILES: CC1C2=CC(=C(C=C2CCN1CC3=CC4=C(C=C3)OCO4)OC)OC
Compound: N-[1-(4-amino-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
SMILES: CC(=NNC1=NCCN1)C2=CC(=C(C=C2)N)[N+](=O)[O-]
Compound: 8-methylsulfinyl-4,5-dihydrothieno[3,4-g][2,1]benzoxazole-6-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C2CCC3=CON=C3C2=C(S1)S(=O)C
Compound: 5-[1-[(2,4-dichlorophenyl)-oxomethyl]-4-piperidinyl]-3-(2-furanylmethyl)-2H-triazolo[4,5-d]pyrimidin-7-one
SMILES: C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CO4)C(=O)C5=C(C=C(C=C5)Cl)Cl
Compound: LSM-25679
SMILES: CC1=NC2=NC3=CC=CC=C3N2C(C1C(=O)OC4CCCCC4)C5=CC=CS5
Compound: 2-methyl-1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)-3-pyrrolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C(=O)C1=CC2=CC=CS2)C3=CC=C(C=C3)C)C
Compound: [5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILES: C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)C3=CC=NC=C3)C4=CC=CC=C4O
Compound: N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3C=C4CCCCCC4=N3
Compound: 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-3-phenyl-4-quinazolinone
SMILES: C1CN(CC2=CC=CC=C21)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
Compound: N-(3-dibenzofuranyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide
SMILES: CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=CC=CC=C5
Compound: 2-[[4-amino-5-(4-bromophenyl)-6-pyrazolo[3,4-d]pyrimidinyl]thio]-1-(4-bromophenyl)ethanone
SMILES: C1=CC(=CC=C1C(=O)CSC2=NC3=NN=CC3=C(N2C4=CC=C(C=C4)Br)N)Br
Compound: 6-methoxy-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILES: COC1=NN2C(=NN=C2C3=CC=CC=C3)C=C1
Compound: 3-[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione
SMILES: CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1
Compound: 5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILES: CC1=C2C(N(C(=O)C2=NN1)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)O)OC
Compound: 4-(dimethylsulfamoyl)-N-(3-methylphenyl)benzamide
SMILES: CC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C
Compound: N-[[(4,6-dimethyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]benzamide
SMILES: CC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=CC=C2)C
Compound: 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES: CC1CCC2C(C1)C(=O)N(C2=O)C3=CC(=C(C=C3)NC4CCCCC4)[N+](=O)[O-]
Compound: 1-oxo-N-(3-pyridinyl)-2-benzopyran-4-carboxamide
SMILES: C1=CC=C2C(=C1)C(=COC2=O)C(=O)NC3=CN=CC=C3
Compound: 2,5-dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinamine
SMILES: CC1=NC2=C(C(=NN2C(=C1)N)C)C3=CC=CC=C3
Compound: 2-chloro-6-[4-morpholinyl(oxo)methyl]-11-pyrido[2,1-b]quinazolinone
SMILES: C1COCCN1C(=O)C2=CC=CN3C2=NC4=C(C3=O)C=C(C=C4)Cl
Compound: N1-butan-2-yl-N4-[2-(3,4-dimethoxyphenyl)ethyl]-N4-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILES: CCC(C)NS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC(=C(C=C2)OC)OC)CC3=CC=CS3
Compound: N-(2-furanylmethyl)-N'-[4-methyl-2-(4-methyl-1-piperazinyl)-6-quinolinyl]butanediamide
SMILES: CC1=CC(=NC2=C1C=C(C=C2)NC(=O)CCC(=O)NCC3=CC=CO3)N4CCN(CC4)C
Compound: 1-butyl-1-methyl-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILES: CCCCN(C)C(=S)NC1=CC2=C(C=C1)N=C3CCCCCN3C2=O
Compound: 4-(dimethylsulfamoyl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)NC4=C3CCCC4
Compound: (3aR,4S,9aR,9bS)-N-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[1,2]pyrrolo[3,5-b]pyridazine-4-carboxamide
SMILES: C1=C[C@@H]2[C@@H]3[C@H]([C@H](N2N=C1)C(=O)NC4=CC=C(C=C4)Cl)C(=O)N(C3=O)C5=CC=C(C=C5)F
Compound: 3-[(2-chlorophenyl)methyl]-5-[1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinyl]-2H-triazolo[4,5-d]pyrimidin-7-one
SMILES: C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5
Compound: 2,3-dihydroxy-3-methylbutanoate
SMILES: CC(C)(O)C(O)C([O-])=O
Compound: 3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine
SMILES: CCN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C
Compound: 5,5-diethyl-1-[oxo(1-piperidinyl)methyl]-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
SMILES: CCC1(CC2=CC=CC=C2C3=C(C(=O)C(=O)N31)C(=O)N4CCCCC4)CC
Compound: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NCCN3CCC4=CC=CC=C4C3
Compound: 2-cyano-3-[2-(2,6-dimethyl-4-morpholinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide
SMILES: CC1CN(CC(O1)C)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)N
Compound: benzoic acid [[1-(4-nitrophenyl)-4-piperidinylidene]amino] ester
SMILES: C1CN(CCC1=NOC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 5-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILES: COC1=C(C=C(C=C1)C2C(C(=O)C(=O)N2CCC3=CC=CC=C3)C(=O)C4=CC=CO4)OC
Compound: 4-tert-butylbenzoic acid [2-[(2-methoxy-3-dibenzofuranyl)amino]-2-oxoethyl] ester
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC
Compound: 1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-[4-(4-morpholinyl)phenyl]thiourea
SMILES: C1COCCN1C2=CC=C(C=C2)NC(=S)NC3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6
Compound: pentaglycine
SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
Compound: sodium dihydrogenphosphate monohydrate
SMILES: P(=O)(O)([O-])O.[Na+].O
Compound: 3-(1-hydroxy-5,5-dimethyl-4-phenyl-2H-imidazol-2-yl)pyridine
SMILES: CC1(C(=NC(N1O)C2=CN=CC=C2)C3=CC=CC=C3)C
Compound: 3-(2,5-dimethyl-1-pyrrolyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-4-thiazolidinone
SMILES: CC1=CC=C(N1N2C(=O)C(=CC3=CC=C(C=C3)OC)SC2=S)C
Compound: 6,7-bis(4-aminophenyl)pteridine-2,4-diamine
SMILES: C1=CC(=CC=C1C2=NC3=C(N=C2C4=CC=C(C=C4)N)N=C(N=C3N)N)N
Compound: 4H-[1,3]thiazino[3,2-a]benzimidazol-4-ol
SMILES: C1=CC=C2C(=C1)N=C3N2C(C=CS3)O
Compound: 5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILES: CC(C)CCC1(C(=O)NC(=O)NC1=O)CCC2=CC=NC=C2
Compound: 6-(1H-benzimidazol-2-yl)-2-methyl-1H-benzimidazole
SMILES: CC1=NC2=C(N1)C=C(C=C2)C3=NC4=CC=CC=C4N3
Compound: N4-cyclohexyl-N1-ethyl-N4-(2-pyridinylmethyl)benzene-1,4-disulfonamide
SMILES: CCNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=N2)C3CCCCC3
Compound: 2-methoxy-N-methyl-N-[5-(5-methyl-2-pyrazinyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILES: CC1=NC=C(N=C1)C2=NN=C(S2)N(C)C(=O)COC
Compound: 3-[2-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid
SMILES: CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O)NC2=O
Compound: 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester
SMILES: C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)N4C=C(C=CC4=N3)Br
Compound: 2-chloro-N-(4-fluorophenyl)-3-phenyl-2-propenamide
SMILES: C1=CC=C(C=C1)C=C(C(=O)NC2=CC=C(C=C2)F)Cl
Compound: N-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILES: COC1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=NOC(=N3)C4=CC=C(C=C4)Cl
Compound: 2-[[(5-ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
SMILES: CCC1=CC=C(S1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C
Compound: 3,4-dimethoxy-N-[4-[oxo(1-piperidinyl)methyl]phenyl]benzamide
SMILES: COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCCCC3)OC
Compound: 4-oxo-10H-pyrimido[1,2-a]benzimidazole-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=C2NC3=CC=CC=C3N2C1=O
Compound: 4-bromo-6-[5-(2-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone
SMILES: C1=CC=C(C(=C1)C2=CC(=C3C=C(C=CC3=O)Br)NN2)F
Compound: 4-methyl-2-(4-nitrophenyl)-5-thiazolecarboxylic acid
SMILES: CC1=C(SC(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
Compound: N-[[5-[(4-chlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILES: CCOC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)Cl
Compound: 1-(2-methylpropyl)-2-thiophen-2-ylbenzimidazole
SMILES: CC(C)CN1C2=CC=CC=C2N=C1C3=CC=CS3
Compound: 5-[anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
SMILES: CCC(=O)NC1=C(C(=C(S1)C(=O)NC2=CC=CC=C2)C)C(=O)OC
Compound: 5-bromo-3-[[3-(3,3-dimethyl-1-piperidinyl)-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CCN3CCCC(C3)(C)C
Compound: 2-(4-methoxyphenyl)acetic acid [2-[4-[(4-ethoxyanilino)-oxomethyl]anilino]-2-oxoethyl] ester
SMILES: CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)COC(=O)CC3=CC=C(C=C3)OC
Compound: N-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide
SMILES: C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=CC=C(C=C4)F
Compound: N-[(3-nitrophenyl)methylideneamino]-2-benzo[e]benzofurancarboxamide
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(O3)C(=O)NN=CC4=CC(=CC=C4)[N+](=O)[O-]
Compound: (3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)-(2-chlorophenyl)methanone
SMILES: CC1=CC(=NC2=C1C(=C(S2)C(=O)C3=CC=CC=C3Cl)N)C
Compound: 2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic acid
SMILES: CC(=NNC1=NC(=O)CC(S1)C(=O)O)C2=CC=C(C=C2)OC
Compound: 1-(4-fluorophenyl)-3-[2-methyl-5-(1-piperidinylsulfonyl)-3-furanyl]urea
SMILES: CC1=C(C=C(O1)S(=O)(=O)N2CCCCC2)NC(=O)NC3=CC=C(C=C3)F
Compound: 3-cyclohexyl-2-hydrazinyl-7-(phenylmethyl)-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one
SMILES: C1CCC(CC1)N2C(=O)C3=C(N=C2NN)SC4=C3CCN(C4)CC5=CC=CC=C5
Compound: 1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-piperidinecarboxamide
SMILES: C1CC(C2=CC=CC=C2C1)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)NC(=O)CC5
Compound: N-cyclohexyl-2-[[6-(2-pyridinyl)-3-pyridazinyl]thio]acetamide
SMILES: C1CCC(CC1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3
Compound: 6-[[1-(4-ethylphenyl)-2-pyrrolyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES: CCC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C
Compound: 2-(2-furanyl)-3-(4-methylphenyl)imidazo[4,5-b]quinoxaline
SMILES: CC1=CC=C(C=C1)N2C(=NC3=NC4=CC=CC=C4N=C32)C5=CC=CO5
Compound: N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILES: CC(C)CC(=O)NC1=NC2=C(S1)C=CC(=C2)OC
Compound: 2-[(4-chlorophenyl)methyl]-4-(prop-2-enylthio)quinazoline
SMILES: C=CCSC1=NC(=NC2=CC=CC=C21)CC3=CC=C(C=C3)Cl
Compound: N-[4-[2-(2-oxolanylmethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCC3CCCO3
Compound: 5-ethyl-3-[(2-fluorophenyl)methyl]-N-[2-(2-pyridinyl)ethyl]-7-triazolo[4,5-d]pyrimidinamine
SMILES: CCC1=NC2=C(C(=N1)NCCC3=CC=CC=N3)N=NN2CC4=CC=CC=C4F
Compound: N-phenyl-9-bicyclo[6.1.0]non-6-enecarboxamide
SMILES: C1CCC2C(C2C(=O)NC3=CC=CC=C3)C=CC1
Compound: N-[3-(2-furanylmethylamino)-2-quinoxalinyl]-3-methylbenzenesulfonamide
SMILES: CC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NCC4=CC=CO4
Compound: 4-phenyl-N-[sulfanylidene-(2,4,6-trimethylanilino)methyl]benzamide
SMILES: CC1=CC(=C(C(=C1)C)NC(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C
Compound: 4-chloro-1-methyl-N-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-3-pyrazolecarboxamide
SMILES: CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NN(C=C3Cl)C
Compound: 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
SMILES: COC1=CC(=CC(=C1OC)OC)C2=NNC(=O)O2
Compound: 4-methoxy-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]phenol
SMILES: CC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=C(C=CC(=C3)OC)O
Compound: 2-[(6-chloro-2-phenyl-1-benzimidazolyl)oxy]acetic acid
SMILES: C1=CC=C(C=C1)C2=NC3=C(N2OCC(=O)O)C=C(C=C3)Cl
Compound: N-[[4-[[4-(4-fluorophenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-thiophenesulfonamide
SMILES: C1CC(CCC1CNS(=O)(=O)C2=CC=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)F
Compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]benzenesulfonamide
SMILES: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=CC=C(C=C4)C)C
Compound: 6-(4-bromo-3,5-dimethyl-1-pyrazolyl)-N-cyclohexyl-1,2,4,5-tetrazin-3-amine
SMILES: CC1=C(C(=NN1C2=NN=C(N=N2)NC3CCCCC3)C)Br
Compound: (2,4-difluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]methanone
SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)C3CCCN(C3)C(=O)C4=C(C=C(C=C4)F)F
Compound: 5-[3-[(2,4-dichlorophenyl)methoxy]-2-thiophenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILES: C1=CC(=C(C=C1Cl)Cl)COC2=C(SC=C2)C3=NC(=S)NN3
Compound: 3,3-dimethyl-1,5-dinitro-6-phenoxy-3-azoniabicyclo[3.3.1]non-6-ene
SMILES: C[N+]1(CC2(CC=C(C(C2)(C1)[N+](=O)[O-])OC3=CC=CC=C3)[N+](=O)[O-])C
Compound: 4-[4-dimethoxyphosphoryl-2-(1-naphthalenyl)-5-oxazolyl]morpholine
SMILES: COP(=O)(C1=C(OC(=N1)C2=CC=CC3=CC=CC=C32)N4CCOCC4)OC
Compound: 2-(4,5-dihydrothiazol-2-ylthio)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILES: COC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NCCS3
Compound: 2-(methylthio)-3-pyridinecarboxylic acid [2-[2-(4-morpholinyl)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester
SMILES: CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3
Compound: 4-[1-oxo-2-(1-piperidinyl)ethyl]-9-phenylmethoxy-2,3-dihydro-1H-[1]benzopyrano[3,4-b]pyridin-5-one
SMILES: C1CCN(CC1)CC(=O)N2CCCC3=C2C(=O)OC4=C3C=C(C=C4)OCC5=CC=CC=C5
Compound: 2-[[6-amino-2-(4-methoxyanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
SMILES: COC1=CC=C(C=C1)NC2=NC(=C(C(=N2)NCCO)[N+](=O)[O-])N
Compound: LSM-25764
SMILES: CCCCCCN1C(=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2N=CC5=CC=CO5)C
Compound: 4-(4-methoxyanilino)-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C)NC3=CC=C(C=C3)OC)C
Compound: N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILES: CCCC(=O)N=C1N(C2=C(C=CC(=C2S1)OC)OC)C
Compound: 2-methyl-3-(phenylthio)pyrazine
SMILES: CC1=NC=CN=C1SC2=CC=CC=C2
Compound: 2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole
SMILES: C=CCN1C2=CC=CC=C2N=C1C3=C(N=CC=C3)Cl
Compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide
SMILES: CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C
Compound: 2-amino-4-chlorobenzoic acid [2-oxo-2-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)ethyl] ester
SMILES: CC1(CC2CC(C1)(CN2C(=O)COC(=O)C3=C(C=C(C=C3)Cl)N)C)C
Compound: 2-(3,4-dichlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILES: CC1=C(C=C(C=C1)NC(=O)CC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)N(C)C
Compound: N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-2-propenamide
SMILES: COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CO2
Compound: N-[2,5-dioxo-6-(4-phenoxyphenyl)-3-pyrano[3,2-c]pyridinyl]benzamide
SMILES: C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=CN(C3=O)C4=CC=C(C=C4)OC5=CC=CC=C5)OC2=O
Compound: 2-(2-methylanilino)-5-[(1-methyl-2-pyrrolyl)methylidene]-4-thiazolone
SMILES: CC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC=CN3C)S2
Compound: 4,8-dimethyl-1-(phenylmethyl)-3H-1,5-benzodiazepin-2-one
SMILES: CC1=NC2=C(C=C(C=C2)C)N(C(=O)C1)CC3=CC=CC=C3
Compound: 2-[(7-methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-1H-pyrimidin-4-one
SMILES: CC1=C(NC(=NC1=O)NC2=NC3=C(C=CC(=C3)OC)C(=N2)C)C
Compound: 3-[2-[4-(2-chloro-4-nitrophenyl)-1-piperazinyl]ethoxy]-4-phenyl-1,2,5-oxadiazole
SMILES: C1CN(CCN1CCOC2=NON=C2C3=CC=CC=C3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl
Compound: 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]acetic acid
SMILES: CC(C)(C)C1CCC2=C(C1)SC3=NC(=NC(=C23)N)SCC(=O)O
Compound: 2-[(9-ethyl-3-carbazolyl)iminomethyl]propanedioic acid diethyl ester
SMILES: CCN1C2=C(C=C(C=C2)N=CC(C(=O)OCC)C(=O)OCC)C3=CC=CC=C31
Compound: 9-(2-oxolanyl)-3H-purine-6-thione
SMILES: C1CC(OC1)N2C=NC3=C2NC=NC3=S
Compound: 1-[(2-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)Cl
Compound: 4-[(3,4-dimethoxyphenyl)methylidene]-2-(methylthio)-5-thiazolone
SMILES: COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC
Compound: 3-fluoro-7-methyl-2-imidazo[1,2-a]pyridinecarboxylic acid methyl ester
SMILES: CC1=CC2=NC(=C(N2C=C1)F)C(=O)OC
Compound: N-(1-tert-butyl-5-benzimidazolyl)-3,4,5-trimethoxybenzamide
SMILES: CC(C)(C)N1C=NC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC
Compound: N-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine
SMILES: C1NC(=NCN1CCC2=CC=CC=C2)NC3=NC4=CC=CC=C4O3
Compound: 3-[2-(4-methylphenoxy)ethyl]-1,3-benzothiazol-2-one
SMILES: CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3SC2=O
Compound: 2-(3-ethoxycarbonyl-2-methyl-5-phenyl-1-pyrrolyl)acetic acid
SMILES: CCOC(=O)C1=C(N(C(=C1)C2=CC=CC=C2)CC(=O)O)C
Compound: N-(4-methoxyphenyl)-2-(N-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILES: CN(C1=CC=CC=C1)C(C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C(=O)NC4=CC=C(C=C4)OC
Compound: [4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILES: C1CN(CCN1C2=NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)N5C2=NN=C5)C(=O)C6=CC=CO6
Compound: 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-2-piperazinyl]-N-prop-2-enylacetamide
SMILES: C=CCNC(=O)CC1C(=O)NCCN1CC2=C(C=CC=C2Cl)F
Compound: 1-[1-ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone
SMILES: CCN1C(=C(C(=NC1=S)N2CCN(CC2)C3=CC=C(C=C3)OC)C(=O)C)C
Compound: N-(4-fluorophenyl)-4-(3-pyridinyl)-2-thiazolamine
SMILES: C1=CC(=CN=C1)C2=CSC(=N2)NC3=CC=C(C=C3)F
Compound: 4-bromo-N-[[3-[(4-chloro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILES: COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)Br)CN3C=C(C=N3)Cl
Compound: N'-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-4-pyridinecarbohydrazide
SMILES: CN1C(=O)C(=CNNC(=O)C2=CC=NC=C2)C(=O)N(C1=S)C
Compound: 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)thio]-N-cyclohexylacetamide
SMILES: CC(C)(C)C1CCC2(CC1)C(C(=O)NC(=C2C#N)SCC(=O)NC3CCCCC3)C#N
Compound: N-[[4-oxo-4-(2-pyridinylamino)butan-2-ylidene]amino]-2-pyrazinecarboxamide
SMILES: CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC=CC=N2
Compound: 3-(4-methoxyphenyl)-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-2-propenamide
SMILES: COC1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O
Compound: 2-quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
SMILES: CC(C(=O)C1=CC=CC=C1)OC(=O)C2=NC3=CC=CC=C3C=C2
Compound: 5-cyclopropyl-4-[(3,4-dichlorophenyl)hydrazinylidene]-3-pyrazolamine
SMILES: C1CC1C2=NN=C(C2=NNC3=CC(=C(C=C3)Cl)Cl)N
Compound: 4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]-1-methyl-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CC2=C(N1CC(=O)N3C(CCCC3C)C)C=CN2C
Compound: LSM-25801
SMILES: CC1=NC2=C(C(C1C(=O)OC)C3=CC=C(C=C3)O)C(=O)NC(=S)N2
Compound: N-[3-(4-tert-butyl-1-pyridin-1-iumyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
SMILES: CC(C)(C)C1=CC=[N+](C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4
Compound: 3-(5-methyl-2-furanyl)-5-[1-(2-naphthalenylsulfonyl)-3-piperidinyl]-1,2,4-oxadiazole
SMILES: CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)S(=O)(=O)C4=CC5=CC=CC=C5C=C4
Compound: LSM-25804
SMILES: CC1=CC=C(C=C1)C2C3C4CC(C3SC5=C2SC(=O)N5)C6C4C(=O)N(C6=O)C(C)C(=O)O
Compound: LSM-25805
SMILES: CC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5
Compound: 2-(4-methoxyanilino)-7-oxo-N-(2-oxolanylmethyl)-1-benzopyran-3-carboxamide
SMILES: COC1=CC=C(C=C1)NC2=C(C=C3C=CC(=O)C=C3O2)C(=O)NCC4CCCO4
Compound: N-[1-[4-(4-methylphenyl)-2-thiazolyl]-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)NS(=O)(=O)C4=CC5=C(C=C4)OCCO5
Compound: 2,6-diphenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)NN(C3=O)C4=CC=CC=C4
Compound: 3-(phenylthio)-1-(1-pyrrolidinyl)-1-propanone
SMILES: C1CCN(C1)C(=O)CCSC2=CC=CC=C2
Compound: 2-(4-phenylphenoxy)propanoic acid
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)C2=CC=CC=C2
Compound: N-[3-chloro-2-(4-morpholinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
SMILES: C1COCCN1C2=C(C=CC=C2Cl)NC(=O)C3=CC4=C(C=C3)OCCO4
Compound: N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinecarboxamide
SMILES: C1COC2=C(O1)C=CC(=C2)N3CC(CC3=O)C(=O)NC(CC4=CC=CC=C4)C5=NC6=CC=CC=C6N5
Compound: 2-(thiophen-2-ylmethylidene)indene-1,3-dione
SMILES: C1=CC=C2C(=C1)C(=O)C(=CC3=CC=CS3)C2=O
Compound: 4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl]-3-nitrobenzoic acid methyl ester
SMILES: COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)C4=C(C=C(C=C4)C(=O)OC)[N+](=O)[O-]
Compound: N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)pentanamide
SMILES: CCCCC(=O)NC1=C(C2=CC=CC=C2NC1=O)O
Compound: 5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CCOCC3)C)CSC4=CC=CC=C4
Compound: 4-(4-chlorophenoxy)-1-(1-piperidinyl)-1-butanone
SMILES: C1CCN(CC1)C(=O)CCCOC2=CC=C(C=C2)Cl
Compound: 7-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-1H-pyrido[2,3-b]pyrazin-2-one
SMILES: C1=CC(=CC=C1C(=O)CC2=NC3=NC=C(C=C3NC2=O)Br)F
Compound: N-[4-(1-azepanyl)phenyl]-2-chloroacetamide
SMILES: C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)CCl
Compound: 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylthio]-1,3,4-thiadiazol-2-yl]acetamide
SMILES: C1=CSC(=C1)CC(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C(F)(F)F
Compound: 2-(1-naphthalenyl)-4-quinolinecarboxylic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC6=CC=CC=C65
Compound: 3-[(2-fluorophenyl)methyl]-5-propyl-N-(pyridin-4-ylmethyl)-7-triazolo[4,5-d]pyrimidinamine
SMILES: CCCC1=NC2=C(C(=N1)NCC3=CC=NC=C3)N=NN2CC4=CC=CC=C4F
Compound: 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one
SMILES: CCC1=CC2=C(C=C1)N=C(N=C2C)NC3=NC(=O)C=C(N3)COC
Compound: (3aR,6aR)-5-(3-methoxyphenyl)-3-[oxo(2-pyrazinyl)methyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)NN=C3C(=O)C4=NC=CN=C4
Compound: 4,5-dimethyl-N-(3-thiophenylmethylideneamino)-3-thiophenecarboxamide
SMILES: CC1=C(SC=C1C(=O)NN=CC2=CSC=C2)C
Compound: 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester
SMILES: CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2F)C
Compound: 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILES: CC1=NC(=CC=C1)NC(=O)C2C(N(C(=O)C3=CC(=C(C=C23)OC)OC)C)C4=CC(=C(C=C4)OC)OC
Compound: 1-(2,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILES: COC1=CC(=C(C=C1)OC)NC(=O)NC2(OC3=CC=CC=C3O2)C(F)(F)F
Compound: N'-[7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
SMILES: CC(C1=CC=NC2=NC(=NN12)N=CN(C)C)OC3=CC(=CC=C3)Cl
Compound: 3-[2,4-dioxo-1-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl]-3-quinazolinyl]-N-(2-furanylmethyl)propanamide
SMILES: C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC3=CC(=O)N4C=CC=CC4=N3)CCC(=O)NCC5=CC=CO5
Compound: 4-(5-methoxy-1,2-dimethyl-3-indolyl)-2-thiazolamine
SMILES: CC1=C(C2=C(N1C)C=CC(=C2)OC)C3=CSC(=N3)N
Compound: 4-[(2-fluorophenyl)hydrazinylidene]-5-imino-1-phenyl-3-pyrazolamine
SMILES: C1=CC=C(C=C1)N2C(=N)C(=NNC3=CC=CC=C3F)C(=N2)N
Compound: N-(2-ethylphenyl)-5-(3-hydroxyphenyl)-3-isoxazolecarboxamide
SMILES: CCC1=CC=CC=C1NC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O
Compound: 3-oxo-N-(4-phenylphenyl)-2,4-dihydro-1H-pyrido[1,2-a]benzimidazole-4-carboxamide
SMILES: C1CN2C3=CC=CC=C3N=C2C(C1=O)C(=O)NC4=CC=C(C=C4)C5=CC=CC=C5
Compound: 5-amino-3-[[[1-(2-furanylmethyl)-5-oxo-3-pyrrolidinyl]-oxomethoxy]methyl]thiophene-2,4-dicarboxylic acid dimethyl ester
SMILES: COC(=O)C1=C(SC(=C1COC(=O)C2CC(=O)N(C2)CC3=CC=CO3)C(=O)OC)N
Compound: 1-(1,3-benzodioxol-5-ylmethylthio)-[1,2,4]triazolo[4,3-a]quinoline
SMILES: C1OC2=C(O1)C=C(C=C2)CSC3=NN=C4N3C5=CC=CC=C5C=C4
Compound: 1-(3,5-dimethyl-1-piperidinyl)-2,3-diphenyl-2-propen-1-one
SMILES: CC1CC(CN(C1)C(=O)C(=CC2=CC=CC=C2)C3=CC=CC=C3)C
Compound: 6-(4-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylic acid O7-ethyl ester O2-methyl ester
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C=C(S2)C(=O)OC)C
Compound: (4-anilino-1,1-dioxo-2H-1$l^{6},2-benzothiazin-3-yl)-phenylmethanone
SMILES: C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2)NC4=CC=CC=C4
Compound: 2,4-dichloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)\C=C(Cl)/C=C(/Cl)C([O-])=O
Compound: 1-[(1,3-benzothiazol-2-ylthio)methyl]-2-azepanone
SMILES: C1CCC(=O)N(CC1)CSC2=NC3=CC=CC=C3S2
Compound: 5-(1H-benzimidazol-2-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-4-thiazolidinone
SMILES: C1=CC=C2C(=C1)NC(=N2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)F
Compound: 1-(3-methoxyphenyl)-3-[(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILES: CC1(C2CCC1(C(=NNC(=S)NC3=CC(=CC=C3)OC)C2)C)C
Compound: 3-amino-N2-(2,3-dichlorophenyl)-5-(2-methoxyphenyl)imino-2H-thiophene-2,4-dicarboxamide
SMILES: COC1=CC=CC=C1N=C2C(=C(C(S2)C(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C(=O)N