MonarchInit/C3PO huggingface dataset:
Compound: (2R,3S)-5-[(2R)-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: (2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-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)C#CCN(C)C)O[C@H]1CNC)[C@H](C)CO
Compound: N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO
Compound: (2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO
Compound: (2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO
Compound: (2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO
Compound: 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3
Compound: (2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile
SMILES: C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO
Compound: (2S)-2-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO
Compound: (2S,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-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: N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC
Compound: N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO
Compound: N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO
Compound: (2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO
Compound: (2R,3R)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO
Compound: (2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$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)C3=CCCCC3)[C@H](C)CO)C
Compound: N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC
Compound: 1-[[(3R,9S,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C
Compound: 1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO
Compound: 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3
Compound: N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3
Compound: 3-cyclohexyl-1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO
Compound: 1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO
Compound: N-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO
Compound: 1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester
SMILES: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO
Compound: (8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO
Compound: (8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@H](C)CO
Compound: N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO
Compound: N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO
Compound: 1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: 1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C
Compound: LSM-15094
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@@H](C)CO
Compound: 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC
Compound: (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO
Compound: 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC
Compound: 4-[(4R,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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: LSM-15100
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CNC)C)[C@H](C)CO
Compound: N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4
Compound: 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide
SMILES: C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5
Compound: 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC
Compound: 4-[(4R,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO
Compound: 2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4
Compound: 4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@@H](C)CO)C
Compound: (2R)-2-[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C
Compound: N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO
Compound: 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@@H](C)CO)C
Compound: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide
SMILES: C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5
Compound: 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C
Compound: N-[(5S,6R,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4
Compound: 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-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: 3-(3-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-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: N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3
Compound: 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC
Compound: 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILES: C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5
Compound: N-[[(4R,5R)-8-(1-cyclopentenyl)-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)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO
Compound: 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea
SMILES: C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO
Compound: 3-(3-fluorophenyl)-1-[[(2R,3S)-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: N-[[(2R,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-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3
Compound: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6
Compound: 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5
Compound: N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3
Compound: N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4
Compound: 1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO
Compound: (2R)-2-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-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=CN=CC=C3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO
Compound: (2R)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$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: (2R)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO
Compound: 2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4
Compound: 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4
Compound: N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO
Compound: LSM-15135
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO
Compound: (2S)-2-[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO
Compound: 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6
Compound: 2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4
Compound: (2R,3S)-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: 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C
Compound: 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C
Compound: 3-(3-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILES: CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F
Compound: (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$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: 2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5
Compound: N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3
Compound: N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4
Compound: 2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5
Compound: 4-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO
Compound: 3-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$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: N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C
Compound: 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
SMILES: CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C
Compound: 1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO
Compound: LSM-15153
SMILES: CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO
Compound: (2R)-2-[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO
Compound: (2S)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO
Compound: 1-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-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: N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3
Compound: (2R,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-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: N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO
Compound: N-[(1R,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILES: C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F
Compound: N-(2-aminophenyl)-4-[[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@H](C)CO
Compound: (2S)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$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: 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C
Compound: LSM-15164
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-15165
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-15166
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: 4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO
Compound: 1-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-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: (2R)-2-[(4S,5R)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@H](C)CO)C
Compound: LSM-15170
SMILES: C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CC=C(C=C3)F)C=CC4=CC=CC=C4)[C@H](C)CO
Compound: N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC(C)C)N=N2)[C@@H](C)CO
Compound: 1-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-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: 1-[[(4R,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]-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-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILES: COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F
Compound: 2-[(4-methyl-2-quinolinyl)hydrazinylidene]pentanedioic acid
SMILES: CC1=CC(=NC2=CC=CC=C12)NN=C(CCC(=O)O)C(=O)O
Compound: N-[4-[[2-(diethylamino)ethylamino]-oxomethyl]phenyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=C(C=C3)C
Compound: 5-(3-pyridinylmethyl)-2-benzofurancarboxylic acid
SMILES: C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O
Compound: (5R,6R)-6-[[(2-ethoxy-1-naphthalenyl)amino]-oxomethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CCOC1=C(C2=CC=CC=C2C=C1)NC(=O)[C@H]3[C@@H]4N(C3=O)C(C(S4)(C)C)C(=O)O
Compound: 7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O
Compound: 3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
Compound: 2-(8-quinolinylthio)acetic acid
SMILES: C1=CC2=C(C(=C1)SCC(=O)O)N=CC=C2
Compound: 1-(3-methoxyphenyl)-2-[(1-methyl-2-imidazolyl)thio]ethanone
SMILES: CN1C=CN=C1SCC(=O)C2=CC(=CC=C2)OC
Compound: 2-(7-bromo-1-methyl-5-triazolo[4,5-c]pyridin-5-iumyl)-1-(2-naphthalenyl)ethanone
SMILES: CN1C2=C(C=[N+](C=C2N=N1)CC(=O)C3=CC4=CC=CC=C4C=C3)Br
Compound: LSM-15190
SMILES: COC1=CC=C(C=C1)C2=C[N+]3=C4N2CCCCC4=C(C3)C5=CC=C(C=C5)Br
Compound: N-[4-methyl-5-[2-(2-pyridinylamino)-4-thiazolyl]-2-thiazolyl]acetamide
SMILES: CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC=N3
Compound: 1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine
SMILES: COC1=CC=C(C=C1)C2=CSC(=NN2)N=CC3=CC=C(C=C3)F
Compound: 2-[2-[2-[(4-tert-butyl-2,6-dimethylphenyl)thio]ethyl]-1-pyridin-1-iumyl]-1-(4-nitrophenyl)ethanone
SMILES: CC1=CC(=CC(=C1SCCC2=CC=CC=[N+]2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C(C)(C)C
Compound: 1-(4-chlorophenyl)-2-(3-methyl-1-imidazol-3-iumyl)ethanone
SMILES: C[N+]1=CN(C=C1)CC(=O)C2=CC=C(C=C2)Cl
Compound: 1-phenyl-2-(1-quinolin-1-iumyl)ethanone
SMILES: C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC3=CC=CC=C32
Compound: (7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES: CCCN(CCC)[C@@H]1CCC2=C(C1)C(=CC=C2)O
Compound: 2-(3-imino-1H-isoindol-2-yl)-1-(4-methoxyphenyl)ethanone
SMILES: COC1=CC=C(C=C1)C(=O)CN2CC3=CC=CC=C3C2=N
Compound: 4-[[4-(4-methoxyphenyl)-2-thiazolyl]amino]benzenesulfonamide
SMILES: COC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N
Compound: 1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
SMILES: CC1=CC=C(C=C1)C2=C[N+](=C3N2CCCCC3)CC(=O)C4=CC=C(C=C4)C
Compound: 4-(2-methyl-4-thiazolyl)benzoic acid
SMILES: CC1=NC(=CS1)C2=CC=C(C=C2)C(=O)O
Compound: N'-[4-[2-methyl-4-(2-methylpropyl)-5-oxo-2-oxolanyl]-2-thiazolyl]benzohydrazide
SMILES: CC(C)CC1CC(OC1=O)(C)C2=CSC(=N2)NNC(=O)C3=CC=CC=C3
Compound: 1-(5-bromo-2-thiophenyl)-2-[(5-ethoxy-1-methyl-2-benzimidazolyl)thio]ethanone
SMILES: CCOC1=CC2=C(C=C1)N(C(=N2)SCC(=O)C3=CC=C(S3)Br)C
Compound: 1-(3,4-dichlorophenyl)-2-[2-imino-3-[2-(1-piperidinyl)ethyl]-1-benzimidazolyl]ethanone
SMILES: C1CCN(CC1)CCN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC(=C(C=C4)Cl)Cl
Compound: N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
SMILES: CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O
Compound: 4-(2-aminopropyl)phenol
SMILES: CC(CC1=CC=C(C=C1)O)N
Compound: 2-(1-adamantyl)acetic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester
SMILES: CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)CC34CC5CC(C3)CC(C5)C4
Compound: 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILES: COC1=CC=C(C=C1)C2=CN(C3=[N+]2CCCCC3)C4=CC=C(C=C4)Cl
Compound: 1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
SMILES: C1CCC2=[N+](C=C(N2CC1)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Br
Compound: 1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpyridin-1-ium
SMILES: CCC(C)(C)C1=CC(=C(C=C1)OCCCC[N+]2=CC=CC(=C2)C)C(C)(C)CC
Compound: 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILES: COC1=CC=C(C=C1)N2C3=[N+](CCCCC3)C=C2C4=CC=C(C=C4)Cl
Compound: 4-[3-(1-naphthalenyl)prop-2-ynyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium
SMILES: C1COCC[N+]1(CC#CC2=CC=CC=C2)CC#CC3=CC=CC4=CC=CC=C43
Compound: 1-(5-bromo-2-thiophenyl)-2-[(5-methoxy-1-methyl-2-benzimidazolyl)thio]ethanone
SMILES: CN1C2=C(C=C(C=C2)OC)N=C1SCC(=O)C3=CC=C(S3)Br
Compound: 5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol
SMILES: C1CSC2=[N+]1C(CN2C3=CC=CC=C3)(C4=CC=C(C=C4)F)O
Compound: 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILES: CC1=CC=C(C=C1)C2=CN(C3=[N+]2CCCCC3)C4=CC=C(C=C4)OC(F)F
Compound: 1-(4-bromophenyl)-3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=CN(C3=[N+]2CCCS3)C4=CC=C(C=C4)Br
Compound: 1-(4-bromophenyl)-2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone
SMILES: C1C[N+]2(CCC1C(C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC(=O)C5=CC=C(C=C5)Br
Compound: 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium
SMILES: COC1=CC=C(C=C1)N2C3=[N+](C=C2C4=CC=C(C=C4)Cl)C5=CC=CC=C5CC3
Compound: 1-[[4-(4-methoxyphenyl)-3-prop-2-enyl-2-thiazol-3-iumyl]amino]-3-phenylurea
SMILES: COC1=CC=C(C=C1)C2=CSC(=[N+]2CC=C)NNC(=O)NC3=CC=CC=C3
Compound: 2-(4-bromophenyl)-1-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILES: CCOC1=CC=C(C=C1)N2C3=[N+](CCCCC3)C=C2C4=CC=C(C=C4)Br
Compound: 1-[4-[2-(2-propan-2-ylidenehydrazinyl)-4-thiazolyl]phenyl]pyrrolidine-2,5-dione
SMILES: CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)N3C(=O)CCC3=O)C
Compound: 1-[(6-chloro-2-imidazo[1,2-a]pyridinyl)methyl]-3,4-dihydro-2H-quinoline
SMILES: C1CC2=CC=CC=C2N(C1)CC3=CN4C=C(C=CC4=N3)Cl
Compound: N-[4-[2-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4-thiazolyl]phenyl]butanamide
SMILES: CCCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NN=CC3=CC=NC=C3
Compound: 4,5-dihydrothiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carboxaldehyde
SMILES: C1CN(C2=CC=CC=C2[N+]3=C1SC=C3)C=O
Compound: N-[4-[2-[2-(1-phenylethylidene)hydrazinyl]-4-thiazolyl]phenyl]acetamide
SMILES: CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)C3=CC=CC=C3
Compound: 1-(4-phenylphenyl)-2-(3-thiophen-2-yl-5,6-dihydroimidazo[2,1-b]thiazol-7-ium-7-yl)ethanone
SMILES: C1C[N+](=C2N1C(=CS2)C3=CC=CS3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5
Compound: 2-(4-methyl-1-quinolin-1-iumyl)-1-phenylethanone
SMILES: CC1=CC=[N+](C2=CC=CC=C12)CC(=O)C3=CC=CC=C3
Compound: N-[4-[2-(3-benzamido-1-pyridin-1-iumyl)-1-oxoethyl]phenyl]benzamide
SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C[N+]3=CC=CC(=C3)NC(=O)C4=CC=CC=C4
Compound: 2-[3-[(2-chlorophenyl)methyl]-2-imino-1-benzimidazolyl]-1-(4-nitrophenyl)ethanone
SMILES: C1=CC=C(C(=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])Cl
Compound: 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazol-7-ium-7-yl]ethanone
SMILES: CC(=O)[N+]1=C2N(CC1)C(=CS2)C3=CC=C(C=C3)[N+](=O)[O-]
Compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-phenylethenyl)-1-pyridin-1-iumyl]ethanone
SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)C[N+]3=CC=C(C=C3)C=CC4=CC=CC=C4
Compound: 4-(4-chlorophenyl)-2-(2-propyl-4-pyridinyl)thiazole
SMILES: CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)Cl
Compound: N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(4-phenyl-2-thiazolyl)amino]benzenesulfonamide
SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=NC(=CS3)C4=CC=CC=C4)OC
Compound: 3,5,7-trimethyl-1-adamantanecarboxylic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester
SMILES: CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C34CC5(CC(C3)(CC(C5)(C4)C)C)C
Compound: 4-[(4-phenyl-2-thiazolyl)amino]benzenesulfonamide
SMILES: C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N
Compound: 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
SMILES: C1CCC2=[N+](CC1)C(=NN2CC(=O)C3=CC=C(C=C3)Br)CNC4=CC=C(C=C4)Cl
Compound: 1-(4-methoxyphenyl)-2-(1-methyl-2-isoquinolin-2-iumyl)ethanone
SMILES: CC1=[N+](C=CC2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC
Compound: 3-phenyl-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium
SMILES: C1CC2=[N+](C=C(N2C3=CC=CC=C3)C4=CC=CS4)C5=CC=CC=C51
Compound: N,N-diethyl-4-methoxy-1-pyridin-1-iumcarboxamide
SMILES: CCN(CC)C(=O)[N+]1=CC=C(C=C1)OC
Compound: acetic acid [4-[2-(4-sulfamoylanilino)-4-thiazolyl]phenyl] ester
SMILES: CC(=O)OC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N
Compound: 2-[(3-hydroxyphenyl)methylidene]-5,6-diphenyl-3-imidazo[2,1-b]thiazolone
SMILES: C1=CC=C(C=C1)C2=C(N3C(=O)C(=CC4=CC(=CC=C4)O)SC3=N2)C5=CC=CC=C5
Compound: 6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-thiazolo[4,5-d]pyrimidin-7-one
SMILES: CC1=CC=CC=C1N2C3=C(C(=O)N(C(=S)N3)C4=CC=CC=C4OC)SC2=S
Compound: (1S)-N-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILES: C[C@H]1C2=CC(=C(C=C2CCN1C(=S)NC3=CC=C(C=C3)F)OC)OC
Compound: 4-(2-methylpiperidin-1-yl)quinazoline
SMILES: CC1CCCCN1C2=NC=NC3=CC=CC=C32
Compound: [2-[1-(dimethylamino)ethyl]phenyl]-phenylmethanol
SMILES: CC(C1=CC=CC=C1C(C2=CC=CC=C2)O)N(C)C
Compound: 2-tert-butyl-9-methyl-1,2,3,4-tetrahydroacridine
SMILES: CC1=C2CC(CCC2=NC3=CC=CC=C13)C(C)(C)C
Compound: N,N-dimethyl-1-(2-methyl-3-phenanthrenyl)methanamine
SMILES: CC1=C(C=C2C(=C1)C=CC3=CC=CC=C32)CN(C)C
Compound: carbamimidothioic acid (2-chlorophenyl)methyl ester
SMILES: C1=CC=C(C(=C1)CSC(=N)N)Cl
Compound: 2-(3-methylphenoxy)acetic acid (1-methyl-4-piperidinyl) ester
SMILES: CC1=CC(=CC=C1)OCC(=O)OC2CCN(CC2)C
Compound: N-[(3-bromophenyl)methyl]-1-pentanamine
SMILES: CCCCCNCC1=CC(=CC=C1)Br
Compound: N2-(2,5-dimethoxyphenyl)-N4-(2-furanylmethyl)quinazoline-2,4-diamine
SMILES: COC1=CC(=C(C=C1)OC)NC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CO4
Compound: 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)Cl)C(C)C
Compound: 1-[4-(2-methylpropoxy)phenyl]-3-(1-piperidinyl)-1-propanone
SMILES: CC(C)COC1=CC=C(C=C1)C(=O)CCN2CCCCC2
Compound: 4,5-dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[N+]2=CC=C(C=C2)CC3=CC=CC=C3
Compound: 3-(4-morpholinyl)-N-[(2-prop-2-enoxy-1-naphthalenyl)methyl]-1-propanamine
SMILES: C=CCOC1=C(C2=CC=CC=C2C=C1)CNCCCN3CCOCC3
Compound: LSM-15258
SMILES: CCN(CC)CCN1C(=O)CN2C(=C(C3=C2C1=CC=C3)C)C
Compound: 1-(4-chlorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(C3=CC=C(C=C3)Cl)O
Compound: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILES: CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4
Compound: 8-methoxy-2-methyl-N-(2-methylphenyl)-4-quinolinamine
SMILES: CC1=CC=CC=C1NC2=CC(=NC3=C2C=CC=C3OC)C
Compound: N-tert-butyl-2-[2-ethoxy-4-[(2-phenylethylamino)methyl]phenoxy]acetamide
SMILES: CCOC1=C(C=CC(=C1)CNCCC2=CC=CC=C2)OCC(=O)NC(C)(C)C
Compound: N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitro-2-furancarboxamide
SMILES: CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC=C(O4)[N+](=O)[O-]
Compound: 2-[3-(1-piperidinyl)propoxy]-6H-benzo[b][1]benzothiepin-5-one
SMILES: C1CCN(CC1)CCCOC2=CC3=C(C=C2)C(=O)CC4=CC=CC=C4S3
Compound: 1-(1-methylcyclopentyl)-1-phenyl-4-(1-piperidinyl)-2-butyn-1-ol
SMILES: CC1(CCCC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O
Compound: 2-(6-chloro-4-phenyl-2-quinazolinyl)guanidine
SMILES: C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Cl)N=C(N)N
Compound: N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide
SMILES: CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=CO3
Compound: 5-bromo-N-[2-(4-fluorophenyl)-2-(4-morpholinyl)ethyl]-2-furancarboxamide
SMILES: C1COCCN1C(CNC(=O)C2=CC=C(O2)Br)C3=CC=C(C=C3)F
Compound: 2-[[(2,5-dichloro-3-thiophenyl)-oxomethyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILES: CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=C(SC(=C3)Cl)Cl
Compound: N,2-diethyl-4-benzofuro[3,2-d]pyrimidinamine
SMILES: CCC1=NC2=C(C(=N1)NCC)OC3=CC=CC=C32
Compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-4-quinolinamine
SMILES: CC1=CC2=C(C=C1)N=C(C=C2NC3=CC4=C(C=C3)OCCO4)C
Compound: 7-ethoxy-3-(2-methoxyethyl)-N-methyl-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
SMILES: CCOC1=CC2=CC3=C(N=C2C=C1)SC(=NC)N(C3)CCOC
Compound: 2-(1-oxopropylamino)-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
SMILES: CCC(=O)NC1=C(C2=C(S1)CN(CC2)CC3=CC=CC=C3)C(=O)OCC
Compound: N-[1-(phenylmethyl)-4-piperidinyl]-2-(2-pyridinyl)-4-quinolinecarboxamide
SMILES: C1CN(CCC1NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=N4)CC5=CC=CC=C5
Compound: LSM-15275
SMILES: C1CN2CCC1C3(C2C(NO3)C4=CC=CC=N4)O
Compound: 2-(2-amino-4-thiazolyl)cyclohexane-1,3-dione
SMILES: C1CC(=O)C(C(=O)C1)C2=CSC(=N2)N
Compound: 1-[[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-(2-fluorophenyl)methyl]-4-(2-furanylmethyl)piperazine
SMILES: C1CN(CCN1CC2=CC=CO2)C(C3=CC=CC=C3F)C4=NN=NN4CC5=CC6=C(C=C5)OCO6
Compound: N-(3-fluoro-4-methylphenyl)-4-[3-(4-methyl-1-piperidinyl)propylamino]-3-nitrobenzamide
SMILES: CC1CCN(CC1)CCCNC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)F)[N+](=O)[O-]
Compound: 2-[2-(3-bromophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
SMILES: C1CN(CC2=CC=CC=C21)CCOC3=CC(=CC=C3)Br
Compound: 6-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILES: CC1=CC=CC2=C1NC3=C2CNCC3
Compound: N-[4-(4-chlorophenyl)-2-thiazolyl]-N-[3-(diethylamino)propyl]-2-furancarboxamide
SMILES: CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CO3
Compound: 5-(1-adamantyl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
SMILES: CN(C)CCNC(=O)C1=C(C=CC(=C1)C23CC4CC(C2)CC(C4)C3)OC
Compound: beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide
SMILES: CCN[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(N)=O
Compound: N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)quinazolin-4-amine
SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(CCOC)CCOC
Compound: (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester
SMILES: CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
Compound: (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester
SMILES: CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
Compound: 1-[4-[2-(4-methoxyphenyl)ethenyl]-1-pyridin-1-iumyl]-2-phenylethanone
SMILES: COC1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)C(=O)CC3=CC=CC=C3
Compound: 6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine
SMILES: CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C
Compound: 2-[[[2-(2-methoxyphenyl)ethylamino]-oxomethyl]amino]benzoic acid methyl ester
SMILES: COC1=CC=CC=C1CCNC(=O)NC2=CC=CC=C2C(=O)OC
Compound: N-(2-furanylmethyl)-2-[4-(phenylmethyl)-1-piperazinyl]-4-quinazolinamine
SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CO5
Compound: 2,5-dimethylbenzenesulfonic acid [4-[[3-(2-aminoethyl)-2,4-dioxo-5-thiazolidinylidene]methyl]-2-methoxyphenyl] ester
SMILES: CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)C=C3C(=O)N(C(=O)S3)CCN)OC
Compound: 1-(2,6-dimethyl-4-morpholinyl)-3-(4-propan-2-ylphenoxy)-2-propanol
SMILES: CC1CN(CC(O1)C)CC(COC2=CC=C(C=C2)C(C)C)O
Compound: 1-[3-[(1-chloro-2-naphthalenyl)oxy]propyl]imidazole
SMILES: C1=CC=C2C(=C1)C=CC(=C2Cl)OCCCN3C=CN=C3
Compound: 1-[(3-chlorophenyl)hydrazinylidene]-1-(4-morpholinyl)-2-propanone
SMILES: CC(=O)C(=NNC1=CC(=CC=C1)Cl)N2CCOCC2
Compound: 2-(4,5-dihydro-1H-imidazol-2-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILES: C1CN=C(N1)SCC(=O)NC2=CC=CC(=C2)C(F)(F)F
Compound: 5-[(4-methyl-1-piperidinyl)methyl]-3-phenyl-1,2,4-oxadiazole
SMILES: CC1CCN(CC1)CC2=NC(=NO2)C3=CC=CC=C3
Compound: LSM-15296
SMILES: CCN1CCN2C3=C(C=C(C=C3)Cl)C4=C2C1CCC4
Compound: 1-(2-tert-butylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol
SMILES: CC(C)(C)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=N3)O
Compound: 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
SMILES: CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(S3)Br)C
Compound: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILES: CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)Cl)C(=O)C3=CC4=C(CCCC4)C=C3
Compound: (4-phenyl-2-thiazolyl)hydrazine
SMILES: C1=CC=C(C=C1)C2=CSC(=N2)NN
Compound: N-(3-methoxyphenyl)quinazolin-4-amine
SMILES: COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32
Compound: 3-[cyclopropylmethyl(propyl)amino]-N-(3,5-dimethoxyphenyl)propanamide
SMILES: CCCN(CCC(=O)NC1=CC(=CC(=C1)OC)OC)CC2CC2
Compound: N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine
SMILES: CN1C(=NN=N1)SCCNCC2=C(C=CC(=C2)Br)OC
Compound: N,N-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]ethanamine
SMILES: CN(C)CCSC1=NN=C(O1)C2=CC=CC=C2
Compound: N-[(4-phenylmethoxyphenyl)methylideneamino]-1-(phenylmethyl)-4-pyridin-1-iumcarboxamide
SMILES: C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=CC=C4
Compound: 2-ethyl-N-phenyl-4-benzofuro[3,2-d]pyrimidinamine
SMILES: CCC1=NC2=C(C(=N1)NC3=CC=CC=C3)OC4=CC=CC=C42