MonarchInit/C3PO huggingface dataset:
Compound: (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-3-(hydroxymethyl)-2-[4-morpholinyl(oxo)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILES: C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CC5=C(C=CC(=C5)F)F)CO
Compound: 1-[(4S,7S,8R)-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: 2-[(2R,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-(2-pyridin-4-ylethyl)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)NCCC5=CC=NC=C5
Compound: 1-[(2R,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea
SMILES: C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F
Compound: N-[(4S,7S,8R)-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: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)O
Compound: N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide
SMILES: COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl
Compound: 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-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)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC
Compound: Uvaricin
SMILES: CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H](O1)C1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
Compound: LSM-10539
SMILES: C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5
Compound: (4R,7S,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
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)NC(C)C
Compound: 2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide
SMILES: CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C
Compound: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone
SMILES: C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@@H]1CC(=O)N5CCOCC5
Compound: N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide
SMILES: COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCOCC4
Compound: LSM-10544
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: 2-[(2S,4aS,12aS)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
SMILES: CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)O)N(C3=O)C
Compound: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide
SMILES: CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4
Compound: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide
SMILES: CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CC3
Compound: (2R,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile
SMILES: C1CCN(CC1)CCC(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO
Compound: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester
SMILES: COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)OC)O
Compound: (3R,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O
Compound: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3=NC=CS3
Compound: LSM-10552
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: 1-(3,5-dimethyl-4-isoxazolyl)-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)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C
Compound: N-[(2R,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]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: 1-[(2R,3S)-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: N-[(2R,4aR,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: N-[3-(dimethylamino)propyl]-2-[(2S,3R,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: N-[(2S,4aR,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide
SMILES: CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C
Compound: (3R,6aS,8R,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(5-pyrimidinyl)phenyl]-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=CN=CN=C4)C(=O)NCC5=CC=CC=C5F
Compound: 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-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=CC=C2)OC
Compound: 2-[(3S,6aS,8S,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl
Compound: (2R,3R,3aS,9bS)-N-ethyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[1-oxo-2-(3-pyridinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)CC5=CN=CC=C5)CO
Compound: LSM-10564
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: N-[(2R,4aR,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
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)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5
Compound: N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-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)NCC(F)(F)F
Compound: 2-[(2S,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILES: CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C
Compound: N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]ethanesulfonamide
SMILES: CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2
Compound: Valacyclovir hydrochloride
SMILES: Cl.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Compound: (3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILES: CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)O
Compound: (2S,3S,4S)-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: 2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
SMILES: CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C
Compound: N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-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(=O)C3CCOCC3
Compound: 2-[(2S,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C
Compound: LSM-10574
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: N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5
Compound: N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
SMILES: CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F
Compound: (2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: C1CC1C(=O)N2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CC=CC=C5)[C@H]([C@@H]2C(=O)NCCC6=CC=NC=C6)CO
Compound: (2R,3S,4S)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile
SMILES: C1COCCC1C(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO
Compound: Valclavam
SMILES: CC(C)[C@H](N)C(=O)NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: LSM-10579
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2CC4=NC=CS4)CO
Compound: 3-chloro-N-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
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(=CC=C2)Cl)OC
Compound: N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide
SMILES: CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C
Compound: N-[(1S,3R,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide
SMILES: C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5
Compound: LSM-10583
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: LSM-10584
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)[C@H](C)CO
Compound: 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)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)NCC4CC4
Compound: LSM-10586
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO
Compound: 3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,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: 4-fluoro-N-[(5S,6R,9R)-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]benzenesulfonamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C
Compound: valerenic acid
SMILES: [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C(O)=O
Compound: N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILES: C1CCC(CC1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F
Compound: 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
SMILES: CCCNC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2
Compound: N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[(5-phenyl-3-isoxazolyl)methyl]-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)CC3=NOC(=C3)C4=CC=CC=C4)C)OC)C
Compound: LSM-10592
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@@H](C)CO
Compound: 2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC
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]-2-(dimethylamino)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)N4CCCCC4
Compound: (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO
Compound: 3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN([C@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC
Compound: 2-fluoro-N-[(5S,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]benzamide
SMILES: CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C
Compound: N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6R)-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: Valerianine
SMILES: COCc1cncc2[C@@H](C)CCc12
Compound: N-[(4S,7S,8R)-5-acetyl-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-phenylacetamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C
Compound: 2-[(2S,4aR,12aS)-8-[(2-chlorophenyl)sulfonylamino]-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)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC
Compound: (2R,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile
SMILES: C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CN=CC=C4)CO)F
Compound: LSM-10602
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: (2R,3S,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile
SMILES: CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO
Compound: N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide
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)CC4CC4
Compound: LSM-10605
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: 2-[(1S,3S,4aS,9aR)-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: (3R,6aR,8S,10aR)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O
Compound: 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C
Compound: Valeroidine
SMILES: CC(C)CC(=O)O[C@@H]1CC2C[C@@H](O)C(C1)N2C
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-oxanecarboxamide
SMILES: C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(2S,3R,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: N-[(1R,3S,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]-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: 2-[(2R,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-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: 3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide
SMILES: C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=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]-N-methyl-2-phenylacetamide
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)CC3=CC=CC=C3
Compound: (2S,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile
SMILES: C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F
Compound: N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)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)NCC(F)(F)F
Compound: LSM-10617
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: N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide
SMILES: C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F
Compound: 2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide
SMILES: C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4
Compound: 3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN([C@H](C)CO)C(=O)NC2=CC=CC=C2F)OC
Compound: N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-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(=O)C3=CN=CC=C3)C)OC)C
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-4-(3-pyridin-4-ylphenyl)-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=NC=C4)C(=O)NCC5=CC(=CC=C5)OC
Compound: LSM-10623
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(1R,3S,4aR,9aS)-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: (4R,7S,8R)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C
Compound: N-[(1S,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]-3-pyridinecarboxamide
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)NC(=O)C6=CN=CC=C6
Compound: 2-[(3S,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-[(3S)-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: (4R,7S,8S)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C
Compound: sodium valproate
SMILES: [Na+].CCCC(CCC)C([O-])=O
Compound: 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
SMILES: CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC
Compound: 3-(2-fluorophenyl)-1-[(2R,3R)-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: 2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)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=N4
Compound: LSM-10632
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: 3,3,3-trifluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C
Compound: 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
SMILES: COC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F
Compound: 3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea
SMILES: C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC
Compound: LSM-10636
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-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3
Compound: 2-[(1R,3S,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-[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)NC(=O)CC5=CC=NC=C5
Compound: N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide
SMILES: C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4
Compound: 2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILES: CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4
Compound: N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide
SMILES: C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3
Compound: 2-[(2S,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide
SMILES: CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C
Compound: N-[(5R,6R,9S)-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: 3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCCCC5
Compound: 2-[(2S,4aR,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: N-[(1S,3R,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]-2-pyridin-4-ylacetamide
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)NC(=O)CC6=CC=NC=C6
Compound: 2-[(2R,4aS,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: (2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NC5CC6=CC=CC=C6C5)CO
Compound: valsartan
SMILES: CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O
Compound: N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide
SMILES: COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-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=CN=CC=C4)C(=O)NCC5=CC=CC=C5F
Compound: LSM-10651
SMILES: C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@H]2N3CCC6=CC=CC=C6)CO
Compound: (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-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#N)C(=O)NCC5=CC=C(C=C5)OC
Compound: N-[2-[(2R,5R,6R)-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: 3-chloro-N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
SMILES: C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC
Compound: 2-[(2S,4aR,12aS)-8-[[(3-chlorophenyl)-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=C4)Cl)CC(=O)OC
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-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=CC=C(C=C4)OC)C(=O)N(C)C
Compound: N-[(2R,4aR,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,3S,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide
SMILES: CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CCN2CCCCC2
Compound: Valtratum
SMILES: CC(C)CC(=O)O[C@H]1C=C2[C@H]([C@H](OC(=O)CC(C)C)OC=C2COC(C)=O)[C@@]11CO1
Compound: N-[(1S,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-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)NCC5=CC(=CC=C5)F
Compound: 2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILES: C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6
Compound: N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-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(=O)C3=CN=CC=C3)C)OC)C
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-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)OC)C(=O)NCC(F)(F)F
Compound: (5R,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-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)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester
SMILES: COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)OC)O
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-(2-methoxyethyl)acetamide
SMILES: COCCNC(=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)C(F)(F)F
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]acetic acid methyl ester
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)OC
Compound: N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-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)N[C@H]5CCN(C5)CC6=CC=CC=C6
Compound: LSM-10668
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: 2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILES: C1CCC(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=NC=C5
Compound: 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-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-[(2S,4aR,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
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)CC(=O)N(C)C
Compound: N-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3
Compound: (2R,3R,4R)-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: 1-(3-fluorophenyl)-3-[(5R,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]urea
SMILES: C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C
Compound: N-[(4R,7S,8S)-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: (2R,3R,4R)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile
SMILES: CN(C)CC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO
Compound: N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-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=CN=CC=C5
Compound: LSM-10678
SMILES: CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5CC5
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-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#N)C(=O)NCCN5CCCCC5
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-propylacetamide
SMILES: CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F
Compound: N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide
SMILES: COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3
Compound: LSM-10682
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)[C@H](C)CO
Compound: 3-[4-[(2R,3R,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO
Compound: 2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILES: C1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl
Compound: LSM-10685
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILES: COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F
Compound: LSM-10687
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@H](C)CO
Compound: 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile
SMILES: CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCOCC5
Compound: N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide
SMILES: COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCOCC4
Compound: 3-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCOCC5
Compound: (2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NCC5CC5)CO
Compound: N-[(5S,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: LSM-10693
SMILES: CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO
Compound: 2-[(1S,3R,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-[(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]-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: N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-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)C(=O)CC)C
Compound: 3-[4-[(2R,3S,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO
Compound: 2-[(3R,6aR,8S,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILES: C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)Cl)O
Compound: 1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: COCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F
Compound: N-[(2S,3R,6S)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide
SMILES: C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3
Compound: 1-[(5R,6R,9R)-8-acetyl-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-fluorophenyl)urea
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C
Compound: (2S,3S,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@@H]3C#N)CO
Compound: N-[(1S,3R,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: (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-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=CC(=C4)C#N)C(=O)NCCN5CCCCC5
Compound: N-[(4S,7R,8S)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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=CC=C(C=C3)F
Compound: 2-[(1S,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: 2-cyclopropyl-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide
SMILES: C1CC1CC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC(F)(F)F
Compound: N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C
Compound: N-[(2R,3S,6R)-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,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4
Compound: N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4
Compound: N-[(2R,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: N-[(5R,6R,9R)-8-acetyl-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-methoxybenzamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C
Compound: N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-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: N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)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]-2-methoxyacetamide
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)CC3=C(C=CC(=C3)F)F
Compound: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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)CC3=CN=CN=C3
Compound: N-[(1R,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: 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]-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: LSM-10719
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@H](C)CO
Compound: N-[(2R,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide
SMILES: C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)CN4CCOCC4
Compound: (3S,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)F)O
Compound: (2S,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO
Compound: N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILES: C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC
Compound: N-[(5S,6R,9R)-5-methoxy-8-[(2-methoxyphenyl)methyl]-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)CC3=CC=CC=C3OC)C)OC)C
Compound: 2-[(2S,4aR,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILES: CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC
Compound: (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile
SMILES: CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C)CO
Compound: (2S,3S,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide
SMILES: COC1=CC=CC=C1NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO
Compound: LSM-10728
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO
Compound: Vasicinol
SMILES: O[C@H]1CCN2Cc3cc(O)ccc3N=C12
Compound: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)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)NCC4CC4
Compound: N-[(2R,3R)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide
SMILES: C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2CCOCC2)OC
Compound: 2-[(2R,5S,6S)-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: 1-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea
SMILES: COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O
Compound: 2-[(2S,4aS,12aS)-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: 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-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)CC3=CC=CC=C3
Compound: N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)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=CC=N6
Compound: 2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILES: C1CCC(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=C5F
Compound: 2-[(2R,4aR,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-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: 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]-1-(1-piperidinyl)ethanone
SMILES: C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O
Compound: Vasicinone
SMILES: O[C@H]1CCn2c1nc1ccccc1c2=O
Compound: N-[(2S,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide
SMILES: C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC
Compound: LSM-10740
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: LSM-10741
SMILES: COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1N2CC5=CC=CC=C5F)CO
Compound: 2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
SMILES: C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3
Compound: 2-[(3R,6aR,8S,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
SMILES: C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O
Compound: 2-[(3R,6aS,8R,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]-1-(4-phenyl-1-piperazinyl)ethanone
SMILES: COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O
Compound: N-[(1R,3S,4aR,9aS)-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: 2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-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](CN3CC4=CC=CC=C4F)O