MonarchInit/C3PO huggingface dataset:
Compound: N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide
SMILES: C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5
Compound: 2-[(3R,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-[(3,4-dichlorophenyl)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)Cl)Cl
Compound: (2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-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: N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide
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)C5CCOCC5
Compound: LSM-12485
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO
Compound: N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILES: CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C
Compound: LSM-12487
SMILES: CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO
Compound: 2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-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)NS(=O)(=O)C5=CC=C(C=C5)F
Compound: zileuton
SMILES: CC(N(O)C(N)=O)c1cc2ccccc2s1
Compound: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4
Compound: 2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide
SMILES: C1CCC(CC1)NC(=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: N-[(4S,7S,8R)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C
Compound: (2R,3S,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO
Compound: 2-[(2R,4aS,12aS)-8-[[(2-methoxyanilino)-oxomethyl]amino]-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)NC(=O)NC4=CC=CC=C4OC)CC(=O)NC5=CC6=C(COC6)C=C5
Compound: N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide
SMILES: CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4
Compound: 3-fluoro-N-[(4S,7S,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]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,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)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)CC5=CC=NC=C5
Compound: LSM-12497
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
SMILES: CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC=NC=C3)O
Compound: (2S,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO
Compound: 2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILES: C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C
Compound: LSM-12502
SMILES: C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC
Compound: LSM-12503
SMILES: CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CCC5
Compound: LSM-12504
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO
Compound: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3
Compound: N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-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)CC3CCCC3)C
Compound: 1-(4-chlorophenyl)-3-[(5R,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: 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]-1,3-benzothiazole-2-carboxamide
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide
SMILES: C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5
Compound: LSM-12510
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(3R,6aS,8R,10aS)-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]-1-(4-methyl-1-piperazinyl)ethanone
SMILES: CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)F)O
Compound: (2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@H]2N1C(=O)C5CC5)CO
Compound: 2-[(2R,4aS,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C
Compound: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide
SMILES: COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5
Compound: LSM-12515
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO
Compound: (5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide
SMILES: CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C
Compound: 2-[(2S,4aS,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: 1-(2,5-difluorophenyl)-3-[(4S,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]urea
SMILES: C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C
Compound: zingiberene
SMILES: [H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C
Compound: (2R,3R,4R)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO
Compound: (3S)-2-[(S)-tert-butylsulfinyl]-N-ethyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILES: CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC
Compound: 4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=NC=CS2)OC
Compound: N-[(2R,4aR,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide
SMILES: CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5
Compound: N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide
SMILES: CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5
Compound: 2-[(2S,5R,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILES: CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC
Compound: 2-[(2R,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3
Compound: N-[(2S,3R,6S)-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-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-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(=CC=C2)Cl)OC
Compound: Zinnimidine
SMILES: COc1c2CNC(=O)c2cc(OCC=C(C)C)c1C
Compound: 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
SMILES: CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4
Compound: N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide
SMILES: C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F
Compound: LSM-12531
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO
Compound: N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide
SMILES: CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4
Compound: N-[(2S,4aS,12aR)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide
SMILES: CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC
Compound: N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILES: C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC
Compound: 4-chloro-N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILES: C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC
Compound: (2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILES: C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]3N2CC6CC6)CO
Compound: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-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)COC
Compound: LSM-12538
SMILES: CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO
Compound: Zinniol
SMILES: COc1c(C)c(OCC=C(C)C)cc(CO)c1CO
Compound: N-[(2S,3R,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: N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide
SMILES: C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC
Compound: 3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea
SMILES: C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC
Compound: LSM-12542
SMILES: C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO
Compound: 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)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=CC=N3)C
Compound: (3S,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O
Compound: N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILES: CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C
Compound: 1-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea
SMILES: CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
Compound: 2-[(2S,3R,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILES: C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F
Compound: Zinnolide
SMILES: COc1c2C(O)OC(=O)c2cc(OCC=C(C)C)c1C
Compound: N-[(2R,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide
SMILES: C1CC1CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3
Compound: N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@H](C)CO
Compound: N-[(3-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide
SMILES: C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILES: CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O
Compound: N-[(2R,3S,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide
SMILES: C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3
Compound: 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C
Compound: 1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4
Compound: 2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5
Compound: LSM-12557
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: (2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO
Compound: ziprasidone
SMILES: Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Compound: 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3
Compound: 2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
SMILES: C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F
Compound: N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3
Compound: 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)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=CC(=CC=C4)F
Compound: N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILES: C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC
Compound: 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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)CCC(F)(F)F)C)OC)C
Compound: N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5
Compound: N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-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=C(C=C6)OC7=CC=CC=C7
Compound: (2R,3R,4R)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]-1-azetidinecarboxamide
SMILES: COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)NC4CCCCC4)CO
Compound: 1-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-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)Cl)OC
Compound: 2-AminoAMP
SMILES: N[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12
Compound: Ziziphin
SMILES: C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)C=C(C)C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILES: C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC
Compound: 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILES: COCC(=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: 2-[(3S,6aR,8S,10aR)-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: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide
SMILES: CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4
Compound: 2-[(2S,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCCOC)N(C2=O)C
Compound: N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide
SMILES: C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5
Compound: N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)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=CC=N3)C
Compound: (3S)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-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=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCC5
Compound: N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide
SMILES: C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4
Compound: 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)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=CC=C(C=C4)C5=CC=CC=C5
Compound: Zizyphine A
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3
Compound: N-[(5S,6S,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C
Compound: N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide
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)C5=CN=CC=C5
Compound: 2-[(3S,6aR,8S,10aR)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
SMILES: CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3CCCC3)O
Compound: 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6
Compound: N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F
Compound: N-[(1S,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide
SMILES: C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5
Compound: (2R,3S,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile
SMILES: CC1=CC=CC=C1S(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO
Compound: 2-cyclopropyl-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3CC3
Compound: 1-[(2R,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
SMILES: C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC
Compound: 1-cyclohexyl-3-[(5S,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]urea
SMILES: C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C
Compound: Zizyphine F
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3
Compound: LSM-12589
SMILES: C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5=C(C=CC(=C5)F)F)CO
Compound: N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2CCOCC2)OC
Compound: N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide
SMILES: COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCCCC5
Compound: Ro 48-8071(1+)
SMILES: C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br
Compound: 2-fluoro-N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@@H](C)CO
Compound: 1-[(5R,6S,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-(3,5-dimethyl-4-isoxazolyl)urea
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4
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-[(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-12596
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO
Compound: N-(cyclohexylmethyl)-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide
SMILES: CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CCCCC3
Compound: Zoapatanol
SMILES: C[C@H](CCC[C@]1(C)OC\C(CC[C@H]1O)=C\CO)C(=O)CC=C(C)C
Compound: 1-[(2R,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea
SMILES: C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC
Compound: N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide
SMILES: C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F
Compound: 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea
SMILES: CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C
Compound: N-[(2S,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide
SMILES: C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC
Compound: N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide
SMILES: CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3
Compound: 1-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC
Compound: (5S,6S,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-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)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O
Compound: N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide
SMILES: COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5
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-methoxyphenyl)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=CC=CC=C4OC
Compound: zolmitriptan
SMILES: C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C
Compound: 2-[(2R,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester
SMILES: CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC
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-[(2,5-difluorophenyl)methyl]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=C(C=CC(=C5)F)F
Compound: N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC
Compound: (2R,3S,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO
Compound: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester
SMILES: COC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2)O
Compound: N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4
Compound: 1-(2,5-difluorophenyl)-3-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea
SMILES: C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F
Compound: 2-[(2R,4aS,12aR)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide
SMILES: CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5
Compound: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide
SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4
Compound: N-[(1R,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide
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)C4=CN=CC=C4
Compound: zolpidem
SMILES: CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Compound: N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide
SMILES: CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C
Compound: N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide
SMILES: COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5
Compound: N-[(1R,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide
SMILES: C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6
Compound: (2S,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO
Compound: 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCN3CCCCC3
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
SMILES: CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O
Compound: GGTI-2133 free base
SMILES: C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)NCC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O
Compound: N-[(4R,7R,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]methanesulfonamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C
Compound: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
SMILES: CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O
Compound: zolpidem tartrate
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1
Compound: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
SMILES: CCC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O
Compound: [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone
SMILES: CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCN(CC5)C
Compound: 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C
Compound: LSM-12630
SMILES: COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5=CC=CC=C5F)CN3C2=O)CO)C(=O)O
Compound: (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-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)N(C)C
Compound: 2-[(1R,3R,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
SMILES: COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N
Compound: N-[(2S,3S,6R)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide
SMILES: C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3
Compound: N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-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)CC3CCCC3)C
Compound: 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3
Compound: LSM-12636
SMILES: CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC
Compound: zonisamide
SMILES: NS(=O)(=O)Cc1noc2ccccc12
Compound: LSM-12637
SMILES: CN(C)CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CCC5
Compound: N-[(5S,6S,9S)-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]-2-methoxyacetamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3
Compound: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4
Compound: N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILES: C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4
Compound: 2-[(2S,4aR,12aS)-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-[(5S,6S,9R)-8-[(2-fluorophenyl)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]-3-methoxybenzenesulfonamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F
Compound: LSM-12643
SMILES: C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C
Compound: 4-chloro-N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC
Compound: diltiazem
SMILES: COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Compound: GGTI-2133
SMILES: C(C([O-])=O)(F)(F)F.C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O
Compound: LSM-12646
SMILES: C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC
Compound: (3S,6aS,8S,10aS)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCOCC4
Compound: N-[(2R,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide
SMILES: CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F
Compound: N-[[(3R,9R,10S)-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]-4,4,4-trifluoro-N-methylbutanamide
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)C(=O)CCC(F)(F)F
Compound: 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILES: CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C
Compound: N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILES: COC1=CC=CC(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3
Compound: 1-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3
Compound: N-[(4S,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]propanamide
SMILES: CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C
Compound: N-[(2R,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
SMILES: CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6
Compound: LSM-12655
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@H](C)CO
Compound: Zwittergent 3-14
SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O
Compound: LSM-12656
SMILES: C1CC1CN2[C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC6=CC(=CC=C6)F
Compound: LSM-12657
SMILES: C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]2N3CC6=NC=CS6)CO
Compound: 1-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4
Compound: N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C
Compound: 1-(2-methoxyphenyl)-3-[(4R,7S,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]urea
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C
Compound: LSM-12661
SMILES: CCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCCCC5
Compound: 2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
SMILES: COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4
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]-4-phenylbenzamide
SMILES: C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(2S,4aR,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide
SMILES: CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC
Compound: (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-2-[oxo(1-piperidinyl)methyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILES: C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]3N2CC6=COC=N6)CO
Compound: Zygadenine
SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O
Compound: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILES: CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C
Compound: (2S,3S,3aR,9bR)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid
SMILES: C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C4=CC=CC=C4)CC5=CC=CC=C5F)C(=O)O)CO
Compound: 1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea
SMILES: CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C
Compound: (2S,3S,3aR,9bR)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-3-(hydroxymethyl)-1-methyl-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILES: CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4)[C@@H]([C@H]1C(=O)N5CCC6=CC=CC=C6C5)CO
Compound: (2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-6-oxo-1-propyl-7-(3-pyridinyl)-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=CN=CC=C4)[C@H]([C@@H]1C(=O)NC5CCC5)CO
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O
Compound: 4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=NC=CS2)OC
Compound: 2,2,2-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3
Compound: 3-chloro-N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC
Compound: N-[(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]-4-phenoxybenzenesulfonamide
SMILES: C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C
Compound: 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC
Compound: LSM-12677
SMILES: CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC
Compound: (2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile
SMILES: C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO
Compound: 4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide
SMILES: C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F
Compound: LSM-12680
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
Compound: 2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide
SMILES: C1CCC(CC1)NC(=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: 3-chloro-N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC
Compound: 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)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=CC=CC=C4OC
Compound: 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6
Compound: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide
SMILES: COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)CCN4CCCCC4
Compound: 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid
SMILES: COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)O
Compound: (2R,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO
Compound: (2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: C1[C@@H]2[C@H]([C@@H](N[C@@H]2C3=CC=CC(=O)N31)C(=O)NC4CC5=CC=CC=C5C4)CO
Compound: 2-[(1S,3R,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
SMILES: COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N
Compound: N-[(1S,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILES: C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6
Compound: N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC
Compound: 1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea
SMILES: C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5