MonarchInit/C3PO huggingface dataset:
Compound: (6S,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F
Compound: [(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
SMILES: C1CC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C52
Compound: 1-[(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
SMILES: CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)F
Compound: (6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F
Compound: 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F
Compound: 1-[(3S,9S,10R)-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-[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)CC4=CC=C(C=C4)OC
Compound: N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: (2S,3S)-8-(1-cyclohexenyl)-2-[[cyclopentylmethyl(methyl)amino]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=CCCCC3)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO
Compound: 2-[(3R,6aR,8S,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4
Compound: N-(2-aminophenyl)-4-[[[(2S,3S)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-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)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO
Compound: N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO
Compound: N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F
Compound: N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide
SMILES: CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F
Compound: 1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO
Compound: (1S)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide
SMILES: CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F
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-10-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: LSM-42629
SMILES: CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO
Compound: [(3aR,4R,9bR)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: COC1=CC=CC=C1CN2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO
Compound: (1S)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide
SMILES: CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C
Compound: N-[(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-10-yl]methanesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO
Compound: 1-[(1S)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CN(C)C)C(=O)C5CC5)CO
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO
Compound: 1-[(3aR,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
SMILES: COCC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)F)N[C@H]2CO
Compound: (1R,5S)-7-[4-(3-methoxyphenyl)phenyl]-6-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CN=CC=C5
Compound: N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide
SMILES: CC(C)CN(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO
Compound: [(1S)-7-methoxy-1'-(4-oxanylmethyl)-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol
SMILES: COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCOCC5)CC6=CC=NC=C6)CO
Compound: [(1S)-7-methoxy-1'-(3-pyridinylmethyl)-2-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol
SMILES: COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CN=CC=C5)CC6=NC=CS6)CO
Compound: 1-[(8R,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone
SMILES: C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br
Compound: (2S,3R)-8-(1-cyclohexenyl)-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=CCCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO
Compound: (2R)-2-[(4S,5S)-8-[3-(dimethylamino)prop-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#CCN(C)C)O[C@@H]1CNC)[C@H](C)CO
Compound: N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILES: CC(C)N(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
Compound: LSM-42646
SMILES: C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C
Compound: 2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CN(C)C)CC5=NC=CS5)CO
Compound: (1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILES: COC1=CC=C(C=C1)CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)NC5=CC=C(C=C5)F
Compound: 2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5
Compound: (3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl
Compound: N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide
SMILES: CC(C)N(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCC4)C(=O)C
Compound: N-[[(3S,9R,10S)-16-(benzenesulfonamido)-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]-N-methylcyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4
Compound: (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F
Compound: N-[(3S,9S,10S)-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]-4-methylbenzenesulfonamide
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4
Compound: 4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO
Compound: 1-[(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)CC5=CC(=CC=C5)F)CO
Compound: N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: [(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-phenylmethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5)CC6CC6)CO
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO
Compound: (2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]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)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: (6S,7R,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F
Compound: (8R,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES: C1CCC(C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5
Compound: LSM-42664
SMILES: C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC
Compound: (1R,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILES: C1COCCC1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)NC5=CC(=CC=C5)Cl
Compound: LSM-42666
SMILES: C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO
Compound: 3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)COC)CO
Compound: (1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(3-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO
Compound: 1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone
SMILES: C1[C@H]2[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC(F)(F)F
Compound: [(8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILES: C1CCN2[C@H](CN(C1)CCC(F)(F)F)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CCCC4
Compound: cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone
SMILES: CN1CC2(CN(C2)C(=O)C3CCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C
Compound: (2R,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILES: CC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO
Compound: 1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone
SMILES: CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=N5
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]-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)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO
Compound: 2-[(3R,6aR,8S,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=C(C=C3)F)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5
Compound: (5R,8S)-8-[(4-methoxyphenyl)methyl]-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
SMILES: COC1=CC=C(C=C1)C[C@@H]2CCC3=CN=NN3COC[C@H](NC2=O)C4=CC=CC=C4
Compound: (6S,7R,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4
Compound: (2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO
Compound: (2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES: CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CN=CC=C3)[C@H](C)CO)C
Compound: (3aS,4R,9bR)-8-(1-cyclohexenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILES: CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)NC5CCCC5)CO
Compound: LSM-42682
SMILES: C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC
Compound: (1R,5S)-7-[4-(2-fluorophenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILES: CCCNC(=O)N1[C@@H]2CNC[C@H]1C2C3=CC=C(C=C3)C4=CC=CC=C4F
Compound: LSM-42684
SMILES: C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C
Compound: 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3
Compound: N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO
Compound: LSM-42687
SMILES: CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=CC(=CC=C4)F)CO.CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=CC(=CC=C4)F)CO
Compound: LSM-42688
SMILES: CC1(C=CC2=C(O1)C=CC3=C2[N+](=C4C3=C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)[O-])C
Compound: 8-hydroxy-N-[3-(2-imidazo[1,2-a]pyridinyl)phenyl]-2-oxo-1-benzopyran-3-carboxamide
SMILES: C1=CC2=NC(=CN2C=C1)C3=CC(=CC=C3)NC(=O)C4=CC5=C(C(=CC=C5)O)OC4=O
Compound: N-[3-(1H-benzimidazol-2-yl)-5-(1-piperazinylmethyl)phenyl]-2-quinoxalinecarboxamide
SMILES: C1CN(CCN1)CC2=CC(=CC(=C2)C3=NC4=CC=CC=C4N3)NC(=O)C5=NC6=CC=CC=C6N=C5
Compound: 2-benzamido-1-(3-phenylpropyl)-5-benzimidazolecarboxylic acid methyl ester
SMILES: COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4
Compound: [(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]-2-pyrrolidinyl]methanol
SMILES: CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4
Compound: eicosanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxopentadecoxy)propan-2-yl] ester
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
Compound: dihydroouabain
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](C[C@@H](O)[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1COC(=O)C1
Compound: 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde
SMILES: CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
Compound: 2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[(3R,6S,7S,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
SMILES: C[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C
Compound: 5-hexynoic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester
SMILES: CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)CCCC#C)C=C(C=C2)F
Compound: L-gulonate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O
Compound: LSM-42745
SMILES: CC(=CC[C@@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(C2=O)C(=O)C3=CC(=C(C=C3)O)O)CC=C(C)C)(C)C)C=C(C)C)C(=C)C)C
Compound: LSM-42746
SMILES: CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\C=CC4=C(CCC4=C3)[NH2+][O-])/C(=C5C=CNC=C5)N2
Compound: 3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
SMILES: C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)O
Compound: 5-(4,6-dioxo-3-propan-2-yl-1-cyclohex-2-enylidene)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide
SMILES: CCNC(=O)C1=C(C(=C2C=C(C(=O)CC2=O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4
Compound: 3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
SMILES: C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CN=CC=C4)NCCC(=O)O
Compound: 1-[(1R)-1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide
SMILES: CCS(=O)(=O)N1CCC(CC1)[C@@H](C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C
Compound: AZD7762
SMILES: NC(=O)NC1=C(SC(=C1)C1=CC(F)=CC=C1)C(=O)N[C@H]1CCCNC1
Compound: N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-2-naphthalenecarboxamide
SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCNC(=O)C4=CC5=CC=CC=C5C=C4
Compound: (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O
Compound: 5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester
SMILES: CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
Compound: (2S)-2-acetamido-4-methyl-N-[4-methyl-1-[[4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILES: CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C
Compound: (2R)-3-[(2S,6R,8S,11R)-2-[(2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-2'-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
SMILES: C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)C=C[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O
Compound: RGFP966
SMILES: NC1=C(NC(=O)\C=C\C2=CN(C\C=C\C3=CC=CC=C3)N=C2)C=CC(F)=C1
Compound: (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILES: CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3
Compound: 6-bromo-3-(1-methyl-4-pyrazolyl)-5-(3-piperidinyl)-7-pyrazolo[1,5-a]pyrimidinamine
SMILES: CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)C4CCCNC4
Compound: 3-[3-[4-(methylaminomethyl)phenyl]-5-isoxazolyl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyrazinamine
SMILES: CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C3=CC(=NO3)C4=CC=C(C=C4)CNC)N
Compound: 6-[5-[(cyclopropylamino)-oxomethyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)-3-pyridinecarboxamide
SMILES: CC1=C(C=C(C=C1C2=NC=C(C=C2)C(=O)NCC(C)(C)C)C(=O)NC3CC3)F
Compound: N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methyl-3-pyrazolyl)-2-thiophenecarboxamide
SMILES: CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl
Compound: 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-1-isoquinolinone
SMILES: C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
Compound: LSM-42773
SMILES: C1=CC=C2C(=C1)C3=NC4=NON=C4N=C3C2=O
Compound: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
SMILES: CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)C(=CC5=CC=CN5)C(=O)N4
Compound: 1-[2-[5-(2-methoxyethoxy)-1-benzimidazolyl]-8-quinolinyl]-4-piperidinamine
SMILES: COCCOC1=CC2=C(C=C1)N(C=N2)C3=NC4=C(C=CC=C4N5CCC(CC5)N)C=C3
Compound: navitoclax
SMILES: CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1
Compound: 2-methyl-2-butenoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester
SMILES: CC=C(C)C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Compound: 1-(diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine
SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
Compound: 5-(3-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
SMILES: CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)Br
Compound: 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone
SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O
Compound: 1-(4-methoxyphenyl)sulfonyl-2-benzimidazolamine
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
Compound: 2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid
SMILES: C[C@H](CC1=CC=C(C=C1)OCC(=O)O)NC[C@@H](C2=CC(=CC=C2)Cl)O
Compound: (2R)-23-oxotetracosan-2-yl alpha-L-ascaroside
SMILES: O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCCC(C)=O)C
Compound: N(gamma)-nitro-L-arginine methyl ester hydrochloride
SMILES: [C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.Cl
Compound: N(gamma)-nitro-L-arginine methyl ester(1+)
SMILES: [C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.[H+]
Compound: 2-aminoethoxydiphenylborane
SMILES: B(OCCN)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: pinacol
SMILES: OC(C(O)(C)C)(C)C
Compound: 1,3,5-pentanetriol
SMILES: OC(CCO)CCO
Compound: formycin 3',5'-cyclic phosphate
SMILES: N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N
Compound: androsta-1,4,6-triene-3,17-dione
SMILES: C=1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CCC4=O)[H])C)[H])C
Compound: 2-isothiocyanatoethyl phosphate
SMILES: S=C=NCCOP(O)(=O)O
Compound: 2-(4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl)-1,3-dioxolane
SMILES: O1C(OCC1)C(CC(Br)CC(Cl)(Cl)Cl)(C)C
Compound: 3,3',5,5'-tetraiodothyroacetic acid
SMILES: O(C1=CC(=C(C(=C1)I)O)I)C=2C(=CC(=CC2I)CC(O)=O)I
Compound: 5-iminohexane-1,2,3,4,6-pentol
SMILES: OC(C(O)CO)C(O)C(=N)CO
Compound: OSU-03012
SMILES: C(=O)(NC1=CC=C(C=C1)N2N=C(C=C2C3=CC=4C(=C5C(=CC4)C=CC=C5)C=C3)C(F)(F)F)CN
Compound: 2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane
SMILES: O1C(OCC1)OCCOCCOC
Compound: (Z)-1,2-ethenediol
SMILES: O/C=C\O
Compound: 2-ethylacetoacetic acid
SMILES: O=C(C(CC)C(O)=O)C
Compound: (2S,3R,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide
SMILES: CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO
Compound: 3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILES: C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3
Compound: LSM-11622
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: LSM-11836
SMILES: C1COCCC1CN2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCC(F)(F)F
Compound: (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILES: CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)NCCOC
Compound: LSM-12436
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO
Compound: 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C
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-[(1S)-1-phenylethyl]acetamide
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F
Compound: LSM-12466
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)N[C@@H](C)C5=CC=CC=C5)CO
Compound: 3-(2-fluorophenyl)-1-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]urea
SMILES: C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC
Compound: (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1CC5CC5)CO
Compound: 2-[(2R,4aR,12aS)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES: CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C
Compound: N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
SMILES: CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C
Compound: N-[(2R,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3CC3
Compound: 1-(4-chlorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C
Compound: LSM-13215
SMILES: C1CC(C1)C(=O)N2[C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC6CC6
Compound: 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILES: C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C
Compound: N-[(2R,3S,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide
SMILES: COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4CCCCC4
Compound: 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone
SMILES: CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O
Compound: 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
SMILES: CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O
Compound: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanesulfonamide
SMILES: C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C
Compound: 2-[(1S,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-(2-methoxyethyl)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)NCCOC
Compound: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCCC4=CC=NC=C4
Compound: 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILES: CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F
Compound: 2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-dihydroisobenzofuran-5-yl)acetamide
SMILES: CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CC(=O)NC5=CC6=C(COC6)C=C5
Compound: (2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester
SMILES: COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCC5)C(=O)OC)CO
Compound: N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide
SMILES: C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3
Compound: N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide
SMILES: C1C[C@H]([C@H](O[C@@H]1CCN)CO)NC(=O)C2=CC=CC=C2F
Compound: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide
SMILES: COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCCN4CCOCC4)O
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-[(2,5-difluorophenyl)methyl]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=C(C=CC(=C4)F)F
Compound: N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
SMILES: CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)Cl)N(C2=O)C
Compound: 2-[(1R,3S,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-(3-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=CN=CC=C5
Compound: 5-[(carbamimidoylthio)methyl]-2-(3-methylbutoxy)benzoic acid methyl ester
SMILES: CC(C)CCOC1=C(C=C(C=C1)CSC(=N)N)C(=O)OC
Compound: (1S)-1-[5-[(3-fluorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-2-methyl-1-butanamine
SMILES: CCC(C)[C@@H](C1=NN=C(O1)SCC2=CC(=CC=C2)F)N
Compound: 1-[(1-tert-butyl-5-tetrazolyl)-(4-methylphenyl)methyl]-4-methylpiperidine
SMILES: CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=NN=NN3C(C)(C)C
Compound: 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
SMILES: CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C
Compound: N-[[(3S,9R,10R)-16-(dimethylamino)-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]-N-methyl-2-thiophenesulfonamide
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3
Compound: N-[(3R,9R,10S)-9-[[cyclopropylmethyl(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]-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)CC4CC4
Compound: N-[[1-(2-phenoxyethyl)-2-benzimidazolyl]methyl]aniline
SMILES: C1=CC=C(C=C1)NCC2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4
Compound: 3-(4-tert-butylphenoxy)-N-(4,5-dihydrothiazol-2-yl)propanamide
SMILES: CC(C)(C)C1=CC=C(C=C1)OCCC(=O)NC2=NCCS2
Compound: N-[[(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]-N,1-dimethyl-4-imidazolesulfonamide
SMILES: CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C
Compound: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO
Compound: 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3
Compound: 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C
Compound: (4S,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILES: CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C
Compound: 1-(4-fluorophenyl)-3-[(3R,9S,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=CC=C(C=C3)F)[C@H](C)CO)C)CNC
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-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]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)CN(C)C
Compound: 1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-benzo[cd]indolone
SMILES: C1CN(CCN1CN2C3=CC=CC4=C3C(=CC=C4)C2=O)C5=CC=CC=N5
Compound: 3-(2,3-dimethyl-1H-indol-5-yl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILES: CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3C4=CC(=CC=C4)OC)C
Compound: 6-[(1,3-benzodioxol-5-ylamino)methylidene]-2,4-dibromo-1-cyclohexa-2,4-dienone
SMILES: C1OC2=C(O1)C=C(C=C2)NC=C3C=C(C=C(C3=O)Br)Br
Compound: 5-chloro-2-methoxy-N,N,4-trimethylbenzenesulfonamide
SMILES: CC1=CC(=C(C=C1Cl)S(=O)(=O)N(C)C)OC
Compound: 4-phenyl-N-(pyridin-4-ylmethyl)-2-butanamine
SMILES: CC(CCC1=CC=CC=C1)NCC2=CC=NC=C2
Compound: 4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO
Compound: 3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole
SMILES: CC1=C(C2=CC=CC=C2N1C)C3=CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Br
Compound: 2,6-bis(1-pyrazolyl)pyrazine
SMILES: C1=CN(N=C1)C2=CN=CC(=N2)N3C=CC=N3
Compound: 4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]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=N4)[C@@H](C)CO
Compound: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide
SMILES: CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC
Compound: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C
Compound: N-[(5S,6S,9S)-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-methylbenzenesulfonamide
SMILES: C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C
Compound: N-[(3R,9R,10R)-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]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)CNC
Compound: 1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO
Compound: N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
SMILES: CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C
Compound: 4,4,4-trifluoro-N-[[(8R,9R)-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]-N-methylbutanamide
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO
Compound: (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(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=CC=C3C(F)(F)F)[C@@H](C)CO
Compound: (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO
Compound: 1-[[(8S,9R)-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]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO
Compound: N-[[(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]-N-methylcarbamic acid phenyl ester
SMILES: C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO
Compound: 4-fluoro-N-[[(8S,9R)-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]-N-methylbenzenesulfonamide
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO
Compound: (2R,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: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxybenzamide
SMILES: COC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
Compound: 3-[[4-(2-methoxyphenyl)-1-piperazinyl]iminomethyl]phenol
SMILES: COC1=CC=CC=C1N2CCN(CC2)N=CC3=CC(=CC=C3)O
Compound: 2-methoxy-N-[6-(1-oxobutylamino)-3-pyridinyl]benzamide
SMILES: CCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CC=CC=C2OC
Compound: N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-carboxamide
SMILES: CN(CC1=CC=CC=C1OC)C(=O)C2COC3=CC=CC=C3O2
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4
Compound: 2-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
SMILES: CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C
Compound: (5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C
Compound: 1-[(5S,6S,9R)-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-propylurea
SMILES: CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C
Compound: [4-[bis(4-morpholinyl)phosphoryl]-1-methyl-2-pyrrolyl]-bis(4-morpholinyl)-sulfanylidenephosphorane
SMILES: CN1C=C(C=C1P(=S)(N2CCOCC2)N3CCOCC3)P(=O)(N4CCOCC4)N5CCOCC5
Compound: 5-[1-(benzenesulfonyl)-3-pyrazolyl]-2-phenylthiazole
SMILES: C1=CC=C(C=C1)C2=NC=C(S2)C3=NN(C=C3)S(=O)(=O)C4=CC=CC=C4
Compound: N-(5-bromo-6-methyl-2-pyridinyl)-3-(2-oxo-1-benzopyran-3-yl)benzamide
SMILES: CC1=C(C=CC(=N1)NC(=O)C2=CC=CC(=C2)C3=CC4=CC=CC=C4OC3=O)Br
Compound: N-[[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]methylideneamino]carbamic acid methyl ester
SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C=NNC(=O)OC
Compound: 4-cyano-5-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(C(=C(S1)NC(=O)CSC2=NNC(=N2)C3=C(C=C(C=C3)Cl)Cl)C#N)C
Compound: N-(1,1-dioxo-3-thiolanyl)-N-(thiophen-2-ylmethyl)benzamide
SMILES: C1CS(=O)(=O)CC1N(CC2=CC=CS2)C(=O)C3=CC=CC=C3
Compound: N-[[5-(1H-benzimidazol-2-yl)-2-chloroanilino]-sulfanylidenemethyl]-2,6-dimethoxybenzamide
SMILES: COC1=C(C(=CC=C1)OC)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4N3)Cl
Compound: 6-benzoyl-2-phenyl-5-(trifluoromethyl)-3-pyridazinone
SMILES: C1=CC=C(C=C1)C(=O)C2=NN(C(=O)C=C2C(F)(F)F)C3=CC=CC=C3
Compound: 2-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3-furancarboxamide
SMILES: CC1=C(C=CO1)C(=O)NC2=C(C(=C(C(=C2F)F)F)F)F
Compound: 4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-[3-(1-imidazolyl)propyl]benzamide
SMILES: CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NCCCN3C=CN=C3
Compound: N-tert-butyl-4-(2-fluorophenoxy)-1-butanamine
SMILES: CC(C)(C)NCCCCOC1=CC=CC=C1F
Compound: 1-(2-methoxyethyl)-2-[(4-methoxyphenoxy)methyl]benzimidazole
SMILES: COCCN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)OC
Compound: 1-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: LSM-31020
SMILES: C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@@H](C)CO
Compound: 1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
Compound: 1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILES: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
Compound: LSM-31359
SMILES: C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3O)C(=O)NC4=NC=CS4
Compound: 3-[1-(pentylamino)ethylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione
SMILES: CCCCCNC(=C1C(=O)C2=CC=CC=C2OC1=O)C
Compound: 2-amino-4-(2-furanyl)-3-thiophenecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=CO2)N
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]-3-pyridinecarboxamide
SMILES: C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F
Compound: LSM-34798
SMILES: C1CC2=C(N3C(=NC=N3)N=C2C1)NC4=CC(=CC=C4)Cl
Compound: (2R,3S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1C[C@@H]([C@H](C1)O)NC2=NC=NC3=C2N=CN3[C@H]4[C@H](C([C@H](O4)CO)O)O
Compound: (4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-morpholinyl)ethyl]-4-prop-2-enyl-5H-oxazole-4-carboxamide
SMILES: C=CC[C@@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)C(=O)NCCN3CCOCC3
Compound: 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-methoxyethanone
SMILES: CN1C[C@H]2[C@H]([C@@H](N2C(=O)COC)CO)C3=CC=CC=C31
Compound: (2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-methylphenyl)-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=C3C)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO
Compound: 1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
SMILES: C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)CC4=CC=CC=C4)O
Compound: cyclobutyl-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILES: COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5
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-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO