MonarchInit/C3PO huggingface dataset:
Compound: 2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]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(=C4)F)CC(=O)NCCN5CCCCC5
Compound: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(propylamino)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
SMILES: CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)O)O
Compound: 2-[(3R,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6
Compound: N-[(1R,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: Yangonin
SMILES: COc1ccc(cc1)\C=C\c1cc(OC)cc(=O)o1
Compound: (2S,3R,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: N-[(5R,6R,9R)-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: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide
SMILES: COC1=CC=C(C=C1)CN2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCN4CCCC4)O
Compound: LSM-12267
SMILES: C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=C(C(=O)N31)C4=CC=C(C=C4)F)C(=O)NCCC5=CC=NC=C5)CO
Compound: 2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
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)NCCC5=CC=CC=C5
Compound: LSM-12269
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-[(3R,6aS,8S,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILES: C1CCC(CC1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O
Compound: LSM-12271
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: LSM-12272
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO
Compound: 1-[(2S,3S,6S)-6-[2-(benzenesulfonamido)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)CCNS(=O)(=O)C3=CC=CC=C3
Compound: 4-chloro-N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-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: 2-[(1R,3S,4aR,9aS)-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: 1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)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)CCNS(=O)(=O)C3=CC=CC=C3
Compound: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4
Compound: 3-chloro-N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-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)F)OC
Compound: 1-[(2R,3S,6R)-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: (2R,3S,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-[(1R,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]-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-[(2S,4aR,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-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC
Compound: N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3CC3
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-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)NCCC5=CC=NC=C5
Compound: 2-[(2S,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILES: CN(C)CC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC
Compound: (4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-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)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C
Compound: N-[(4R,7R,8R)-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]-1,3-benzothiazole-2-carboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5
Compound: LSM-12289
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: N-[(1R,3R,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: (2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1S)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2S(=O)(=O)C)CO
Compound: N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
SMILES: CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C
Compound: 1-[(5R,6R,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: Yiamoloside B
SMILES: COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: LSM-12294
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: SB 505124
SMILES: N1=C(C=CC=C1C=2NC(=NC2C3=CC=4OCOC4C=C3)C(C)(C)C)C
Compound: (3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-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(=CC=C4)OC)C(=O)NCC(F)(F)F
Compound: N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide
SMILES: COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5
Compound: 2-[(2R,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: 2-[(3S,6aR,8R,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-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea
SMILES: CN1CCN(CC1)C(=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)OC
Compound: LSM-12301
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO
Compound: 2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide
SMILES: C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5
Compound: yohimbine
SMILES: [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: LSM-12303
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,3S,6S)-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: LSM-12305
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: 3-fluoro-N-[(4S,7R,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]benzenesulfonamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4
Compound: 2-[(2R,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILES: CN(C)CC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC
Compound: LSM-12308
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO
Compound: LSM-12309
SMILES: CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO
Compound: 2-[(2S,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: N-[(2S,3R,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: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-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=CC6=C(C=C5)OCO6
Compound: Z-Arg-Arg
SMILES: NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1)C(O)=O
Compound: N-[2-[(2R,5R,6S)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide
SMILES: C1C[C@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl
Compound: N-[(2R,3S,6R)-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: 2-[(3S,6aR,8S,10aR)-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: 2-[(3S,6aS,8R,10aS)-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: LSM-12317
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO
Compound: LSM-12318
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: 1-(3-fluorophenyl)-3-[(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]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-[(1S,3S,4aS,9aR)-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: LSM-12321
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CCC(F)(F)F)CO
Compound: 2-[(2S,4aR,12aR)-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: Z-Arg-Arg-NHMec
SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)OCc3ccccc3)ccc12
Compound: N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)CC2=NC=CS2)OC)[C@H](C)CO
Compound: (2R,3R,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide
SMILES: CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO
Compound: (4R,7S,8R)-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: N-[(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]-1-phenylmethanesulfonamide
SMILES: C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C
Compound: 4-fluoro-N-[(2R,3S,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: 2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]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)NC4CCCC4
Compound: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4
Compound: N-[(4R,7S,8S)-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]-2-pyrazinecarboxamide
SMILES: CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C
Compound: (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO
Compound: LSM-12332
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@H](C)CO
Compound: Z-Gly-Pro
SMILES: OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
Compound: N-[(2R,4aR,12aS)-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-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN(CC2=CC=CC=C2Cl)[C@@H](C)CO)OC
Compound: (3S,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)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)NCCC4=CC=NC=C4)O
Compound: N-[(1S,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]-1,3-benzodioxole-5-carboxamide
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=CC6=C(C=C5)OCO6
Compound: N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4
Compound: (3R)-2-[(R)-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-[(2R,4aR,12aR)-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: 1-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(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: LSM-12341
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: N-[(2S,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: Z-Gly-Pro-Leu-Gly-Pro
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Compound: LSM-12343
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO
Compound: LSM-12344
SMILES: COC1=CC=CC=C1C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5=CC=CC=C5)CN3C2=O)CO)C(=O)OC
Compound: 2-[(3S,6aS,8R,10aS)-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: N-[(1R,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]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=N5
Compound: LSM-12347
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: N-[(2R,3R)-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: N-[(2S,3S)-4-[[(2S)-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: 2-[(3R,6aR,8S,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: 3-chloro-N-[(2S,3R)-4-[(3-chlorophenyl)sulfonyl-[(2R)-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: LSM-12352
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NC5CCC5
Compound: Z-Phe-Phe-CHN2
SMILES: [N-]=[N+]=CC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
Compound: (2S,3R,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: LSM-12354
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-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)N
Compound: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)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)NCCC4=CC=CC=C4
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]-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: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@@H]1CC(=O)NCC4CC4
Compound: N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide
SMILES: CN1CCN(CC1)C(=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: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)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: CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)OC)O
Compound: N-[(4S,7R,8S)-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: N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4
Compound: N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO
Compound: N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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
Compound: 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3S)-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: N-[(4R,7R,8S)-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]-1,3-benzodioxole-5-carboxamide
SMILES: C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5
Compound: 1-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea
SMILES: CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN
Compound: (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile
SMILES: COCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CC3=CC=CC=C3)CO
Compound: LSM-12368
SMILES: C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F
Compound: 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]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(=C4)F)CC(=O)NCCN5CCCCC5
Compound: 1-[(2R,3R,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea
SMILES: CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F
Compound: N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
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=CC6=C(C=C5)OCO6
Compound: 2-amino-5-oxohexanoate
SMILES: CC(=O)CCC(N)C([O-])=O
Compound: zafirlukast
SMILES: C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C
Compound: 3-fluoro-N-[(2S,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: 4-[4-[(2R,3S,4R)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C)CO
Compound: 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide
SMILES: COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2S(=O)(=O)C3=CC=CC=C3F)O
Compound: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-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](CN3CC4CCOCC4)O
Compound: N-[(4S,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]cyclobutanecarboxamide
SMILES: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C
Compound: (2S,3R,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: 1-[(1R,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]-3-[4-(trifluoromethyl)phenyl]urea
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)NC6=CC=C(C=C6)C(F)(F)F
Compound: 3-chloro-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-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: 1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea
SMILES: CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F
Compound: N-[(2S,4aR,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide
SMILES: CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5
Compound: zalcitabine
SMILES: Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
Compound: 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl
Compound: LSM-12384
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO
Compound: N-[(2R,3R,6S)-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-[(2S,5R,6S)-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: N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3
Compound: [(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone
SMILES: CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCCCC5
Compound: 3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-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-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide
SMILES: C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3
Compound: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide
SMILES: COC1=CC=C(C=C1)CN2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCN4CCCC4)O
Compound: LSM-12392
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO
Compound: zaleplon
SMILES: CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N
Compound: 4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-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)N5CCN(CC5)C
Compound: 2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4
Compound: (2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: CCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NCC5=CC=C(C=C5)F)CO
Compound: N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C
Compound: 1-cyclohexyl-3-[(4S,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-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]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)NC4CCCC4
Compound: 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]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](CN2CC3=CC=C(C=C3)C(F)(F)F)O
Compound: LSM-12400
SMILES: C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3C(=O)C6CCC6)CO
Compound: LSM-12401
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: 2-[(1S,3S,4aS,9aR)-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: zaluzanin C
SMILES: [H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
Compound: 2-[(2S,4aS,12aS)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide
SMILES: CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5
Compound: N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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: (2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[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=C(C=C4)F)[C@@H]2N1)CO
Compound: LSM-12406
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@H](C)CO
Compound: 2-[(3S,6aS,8S,10aS)-1-benzoyl-3-hydroxy-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: C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NCCCN4CCOCC4
Compound: LSM-12408
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO
Compound: 2-[(2R,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: N-[(4S,7S,8S)-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]-5-methyl-3-isoxazolecarboxamide
SMILES: C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4
Compound: N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-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-[(2S,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-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo(pyridin-4-yl)methyl]amino]-2-oxanyl]acetic acid
SMILES: C1C[C@@H]([C@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2
Compound: LSM-12414
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: 1-(2,5-difluorophenyl)-3-[(2S,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-[(2S,3R,6S)-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: LSM-12417
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: (3R,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: CCCNC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O
Compound: N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4
Compound: 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)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)NCCC4=CC=CC=C4
Compound: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
SMILES: CN1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NC3CCC3)O
Compound: N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO
Compound: Zapoterin
SMILES: C[C@@]12C[C@H](O)[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1
Compound: (2S,3S,4S)-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: 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4
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-(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: 1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(2-fluorophenyl)urea
SMILES: C1COCCN1C(=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: 1-(2,5-difluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
SMILES: C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C
Compound: (2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILES: C1CC1C(=O)N2[C@H]3[C@H](CN4C3=CC=CC4=O)[C@H]([C@@H]2C(=O)NCC(F)(F)F)CO
Compound: LSM-12429
SMILES: C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C
Compound: N-[(2R,3R,6S)-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-[(3S,6aS,8R,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: LSM-12432
SMILES: C1[C@H]2[C@@H]([C@H]([C@H](N2C(=O)NC3=C(C=CC(=C3)F)F)C4=CC=C(C(=O)N41)C5=CN=CC=C5)C(=O)O)CO
Compound: zearalenone
SMILES: C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Compound: 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F
Compound: 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3
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]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)CCC(F)(F)F
Compound: Ro 48-8071
SMILES: C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br
Compound: LSM-12437
SMILES: CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5=CC=NC=C5)CO
Compound: 3-chloro-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-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)F)OC
Compound: 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCC4
Compound: N-[(1S,3R,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]-1,3-benzodioxole-5-carboxamide
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=CC6=C(C=C5)OCO6
Compound: LSM-12441
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: 2-[(2R,4aS,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-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILES: CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5
Compound: LSM-12443
SMILES: CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1N2C(=O)C5CCC5)CO
Compound: 2-[(2R,4aS,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]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: (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]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=CC=C(C=C4)C(=O)N(C)C)C(=O)N(C)C
Compound: 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-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=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3
Compound: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4
Compound: 1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea
SMILES: CN1CCN(CC1)C(=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)OC
Compound: 2-[(1R,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-[(3S,6aS,8S,10aS)-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-[(3-fluorophenyl)methyl]acetamide
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F
Compound: (2S,3S,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: LSM-12452
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-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]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)NC4CCCC4
Compound: N-[(1R,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]-4-oxanecarboxamide
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)C5CCOCC5
Compound: 2-[(3S,6aS,8R,10aS)-1-(3-chlorophenyl)sulfonyl-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](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O
Compound: (3R,6aR,8S,10aR)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)NC3=CC(=CC=C3)OC)O
Compound: diclofenamide
SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Compound: N-[(1R,3S,4aR,9aS)-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-(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)N4CCC5=CC=CC=C5C4
Compound: LSM-12459
SMILES: C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C=CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6)C(=O)O)CO
Compound: Zexbrevin B
SMILES: CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: N-[(2R,4aS,12aR)-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: 1-(2-methoxyphenyl)-3-[(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]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: N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide
SMILES: C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3
Compound: 1-[2-[(2S,5S,6S)-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: 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILES: C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3
Compound: ethoxzolamide
SMILES: CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Compound: Ro 48-8071 fumarate
SMILES: C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\C(O)=O)=C/C(O)=O
Compound: 2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)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=C(C=C4)OC5=CC=CC=C5
Compound: (3S,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILES: CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O
Compound: zidovudine
SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 2-[(1S,3R,4aR,9aS)-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-[(1S,3S,4aS,9aR)-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-pyridinylmethyl)acetamide
SMILES: C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5
Compound: 2-[(3R,6aR,8R,10aR)-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: LSM-12472
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO
Compound: N-[(2R,3R,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: (5S,6R,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-[(1S,3S,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: LSM-12476
SMILES: C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO
Compound: (2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-2-[oxo-[4-(phenylmethyl)-1-piperidinyl]methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@H]4N3CC6=COC=N6)CO
Compound: 3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-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)N5CCN(CC5)C
Compound: Zierin
SMILES: OC[C@H]1O[C@@H](O[C@H](C#N)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-methoxy-N-[(4R,7S,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]benzamide
SMILES: C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C
Compound: LSM-12480
SMILES: C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CNC)[C@H](C)CO