MonarchInit/C3PO huggingface dataset:
Compound: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Compound: 4-methoxy-2-(4-methoxyphenyl)quinazoline
SMILES: COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC
Compound: (5R)-5-methylimidazolidine-2,4-dione
SMILES: C[C@@H]1C(=O)NC(=O)N1
Compound: N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@H](C)CO
Compound: 1-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO
Compound: (2S,5R,6R)-6-[[(2S)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C
Compound: N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide
SMILES: CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4
Compound: 2-carboxyoxybenzoic acid
SMILES: C1=CC=C(C(=C1)C(=O)O)OC(=O)O
Compound: 1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Compound: LSM-6547
SMILES: CC1CCC(CC1)NC(=O)N(CCCl)[NH2+][O-]
Compound: LSM-6548
SMILES: C[C@@H]1C[C@@H]2[C@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
Compound: (6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N
Compound: 2,4-dibromo-6-[[[4-(phenylmethyl)-1-piperazinyl]amino]methylidene]-1-cyclohexa-2,4-dienone
SMILES: C1CN(CCN1CC2=CC=CC=C2)NC=C3C=C(C=C(C3=O)Br)Br
Compound: Thermospine
SMILES: O=c1cccc2[C@H]3C[C@H](Cn12)[C@@H]1CCCCN1C3
Compound: 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: (2R,3S,4S,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-6-one
SMILES: COC1=C(C=C2C(=C1O)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
Compound: 1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-bromophenyl)methylideneamino]-5-(1-pyrrolidinylmethyl)-4-triazolecarboxamide
SMILES: C1CCN(C1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=CC=C4Br
Compound: (1R)-1-[(2S,3S)-3-[2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-oxiranyl]ethenyl]-2-oxiranyl]-2-propen-1-ol
SMILES: C[C@H]([C@H]1[C@@H](O1)C=C[C@H]2[C@@H](O2)[C@@H](C=C)O)O
Compound: 1-[2-hydroxy-4-(4-morpholinyl)phenyl]ethanone
SMILES: CC(=O)C1=C(C=C(C=C1)N2CCOCC2)O
Compound: 5-propyl-2-pyridinecarboxylic acid
SMILES: CCCC1=CN=C(C=C1)C(=O)O
Compound: [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4COC5=CC=CC=C5O4)N)OC
Compound: 1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO
Compound: N-(1,3-dioxo-4-isoindolyl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide
SMILES: C1CC(=O)N(C1=O)CC(=O)NC2=CC=CC3=C2C(=O)NC3=O
Compound: N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
SMILES: CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4
Compound: dimethyl-(3-phenoxypropyl)-phenylammonium 3-hydroxy-2-naphthalenecarboxylic acid
SMILES: C[N+](C)(CCCOC1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O
Compound: 1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: (2R)-1-(3-mercapto-2,2-dimethyl-1-oxopropyl)-2-pyrrolidinecarboxylic acid
SMILES: CC(C)(CS)C(=O)N1CCC[C@@H]1C(=O)O
Compound: [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium
SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C
Compound: 2-[6-fluoro-2-methyl-3-[[4-(methylthio)phenyl]methylidene]-1-indenyl]acetic acid
SMILES: CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O
Compound: [2-chloroethyl-[(2-chloroethylamino)-oxomethyl]amino]-oxidoammonium
SMILES: C(CCl)NC(=O)N(CCCl)[NH2+][O-]
Compound: 1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO
Compound: 1-[[(2R,3R)-10-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO
Compound: N-cyclooctyl-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCCCC2
Compound: 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILES: C1=C(NC=N1)CCNC(=O)CCN
Compound: 4-(4-methoxyphenoxy)-2-(4-propoxyphenyl)quinazoline
SMILES: CCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC4=CC=C(C=C4)OC
Compound: 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 5,7-dimethyl-4-methylene-3-(4-methylphenyl)-1H-naphthalene
SMILES: CC1=CC=C(C=C1)C2=CCC3=CC(=CC(=C3C2=C)C)C
Compound: LSM-6597
SMILES: [C-]#[N+]C(=C(N)SC1=CC=CC=C1)C(=C(N)SC2=CC=CC=C2)C#N
Compound: N-(2-bromo-4-methylphenyl)-5-pyridin-4-yl-2-thiophenamine
SMILES: CC1=CC(=C(C=C1)NC2=CC=C(S2)C3=CC=NC=C3)Br
Compound: 3-[(1S)-1-phenylethyl]-4-imidazolecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=CN1[C@@H](C)C2=CC=CC=C2
Compound: Thiaburimamide
SMILES: CNC(=S)NCCSCc1c[nH]cn1
Compound: 1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO
Compound: (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Compound: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-N-[(2-ethoxyphenyl)methylideneamino]-4-triazolecarboxamide
SMILES: CCOC1=CC=CC=C1C=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)CN4CCCCCC4
Compound: N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILES: CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)N(N=C4)CC5=CC=CC=C5
Compound: N-[1-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]ethylideneamino]pentanamide
SMILES: CCCCC(=O)NN=C(C)C1=CC=C(C=C1)NC(=O)C(F)(F)F
Compound: 2-chloro-N-[6-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]-2-pyridinyl]-5-nitrobenzamide
SMILES: C1=CC(=NC(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
Compound: 3-(3,4-dichlorophenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide
SMILES: C1CSC(=N1)NC(=O)C=CC2=CC(=C(C=C2)Cl)Cl
Compound: 1-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: N-(4,5-dihydrothiazol-2-yl)-3-(4-propan-2-ylphenyl)-2-propenamide
SMILES: CC(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2
Compound: 1-[(3S,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione
SMILES: Brc1ccc(cc1)\N=c1/sc(=S)n2CCCCn12
Compound: 2-(1H-benzimidazol-2-yl)-3-(2-furanyl)-2-propenenitrile
SMILES: C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=CO3)C#N
Compound: 1-[[(2R,3S)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO
Compound: LSM-6617
SMILES: COC1=CC2=C(C=C1)N(C3=C2N=C4N(C3=O)CCS4)CC(=O)N5CCC(CC5)CC6=CC=CC=C6
Compound: 4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methylamino]-N-(2-pyridinyl)benzenesulfonamide
SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C4=C(C=CC5=C4SC=N5)NC3=O
Compound: 1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO
Compound: 2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-methyl-2-furanyl)-2-propenenitrile
SMILES: CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)C)C#N
Compound: N-[6-methoxy-1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]-3-methylbutanamide
SMILES: CC(C)CC(=O)NC1=NN(C2=C1C=C3C=C(C=CC3=N2)OC)CC(C)C
Compound: 1-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO
Compound: N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester
SMILES: CC(C)C[C@@H](C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
Compound: 9-oxo-6-propan-2-yloxy-2-xanthenecarboxylic acid
SMILES: CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
Compound: 3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILES: Brc1ccc(cc1)\N=c1/sc(=O)n2CCCCn12
Compound: 1-[(3R,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 2-chloro-N-[3-[(2-chlorophenyl)methyl]-2-thiazolylidene]acetamide
SMILES: C1=CC=C(C(=C1)CN2C=CSC2=NC(=O)CCl)Cl
Compound: 1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO
Compound: 2-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)-2-propenenitrile
SMILES: C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)[N+](=O)[O-])C#N
Compound: 1-[(3R,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: LSM-6641
SMILES: C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Compound: LSM-6645
SMILES: CCC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2
Compound: 2-hydroxy-N'-[(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide
SMILES: C1=CC=C(C(=C1)C(=O)NNC=C2C=CC=C(C2=O)O)O
Compound: 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O
Compound: (8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@]4(C(=O)CO)O)C)O
Compound: N-(4,5-dihydrothiazol-2-yl)-3-(4-methylphenyl)-2-propenamide
SMILES: CC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2
Compound: N'-[(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-hydroxybenzohydrazide
SMILES: C1=CC=C(C(=C1)C(=O)NNC=C2C=C(C=C(C2=O)Br)Br)O
Compound: 4-methoxy-N1,N3-bis(3-pyridinyl)benzene-1,3-dicarboxamide
SMILES: COC1=C(C=C(C=C1)C(=O)NC2=CN=CC=C2)C(=O)NC3=CN=CC=C3
Compound: 4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br
Compound: 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: 1-[(3S,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: LSM-6660
SMILES: C1CSC2=NC3=C(C(=O)N21)N(C4=CC=CC=C43)CC(=O)NCCC5=CC=C(C=C5)Cl
Compound: [4-(7-chloro-4-quinolinyl)-1-piperazinyl]-thiophen-2-ylmethanone
SMILES: C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=CS4
Compound: 1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 4-chloro-1-methyl-3-nitro-2-quinolinone
SMILES: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl
Compound: 1-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: LSM-6667
SMILES: CC[C@@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
Compound: 2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile
SMILES: CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N
Compound: 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C
Compound: 1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C
Compound: LSM-6672
SMILES: CCCCC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
Compound: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyridinylmethylamino)purine-2,6-dione
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CN=CC=C3)CC4=CC(=CC=C4)Br
Compound: 1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO
Compound: thiamine(1+) diphosphate
SMILES: CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Compound: N'-[(3,5-dichloro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-hydroxybenzohydrazide
SMILES: C1=CC=C(C(=C1)C(=O)NNC=C2C=C(C=C(C2=O)Cl)Cl)O
Compound: 2-(4-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile
SMILES: CC1=C2C(=CC=C1)NC(=N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N
Compound: 4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione
SMILES: C[C@H]1C[C@@H](C(=O)[C@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
Compound: 2-chloropyrazine
SMILES: C1=CN=C(C=N1)Cl
Compound: N-(2-oxo-1-benzopyran-3-yl)acetamide
SMILES: CC(=O)NC1=CC2=CC=CC=C2OC1=O
Compound: LSM-6681
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3CC3
Compound: 1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: 7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole
SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1
Compound: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-[(5-nitro-2-thiophenyl)methylideneamino]acetamide
SMILES: CN1C(=NN=C1SCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])C3=CC=C(C=C3)Cl
Compound: thiamine(1+) monophosphate
SMILES: CC1=C(CCOP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Compound: 1-ethyl-6-methyl-3-(2-phenylethenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C=CC3=CC=CC=C3)C
Compound: N-(7,8-dimethoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-3-pyridinecarboxamide
SMILES: COC1=C(C2=C(C=C1)C3=NCCN3C(=N2)NC(=O)C4=CN=CC=C4)OC
Compound: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]-2-propanol
SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
Compound: LSM-6699
SMILES: CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C%10=CC(=C(O4)C=C%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Compound: N,N'-bis(phenylmethyl)ethane-1,2-diamine (5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2
Compound: LSM-6701
SMILES: C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N.C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N
Compound: LSM-6702
SMILES: CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
Compound: 8-chloro-1-methyl-2,6-dioxo-7H-purine-3-carboxylic acid 2-(diphenylmethyl)oxy-N,N-dimethylethanamine
SMILES: CN1C(=O)C2=C(N=C(N2)Cl)N(C1=O)C(=O)O.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Compound: 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxy-2-oxanyl)methoxymethyl]-3-hydroxy-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILES: C1[C@@H]([C@@H]([C@@H](O1)OC2C(C(CC(C2OC3C(C(C(C(O3)CN)O)O)N)N)N)O)O)COCC4C(C(C(CO4)O)O)N
Compound: LSM-6706
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
Compound: thiamine(1+) triphosphate
SMILES: CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
Compound: (2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
SMILES: CC[C@@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=N4)N=CN2C(C)C
Compound: baricitinib
SMILES: CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
Compound: N2-[(1S,2R)-2-aminocyclohexyl]-N6-(3-chlorophenyl)-9-ethylpurine-2,6-diamine
SMILES: CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)Cl)N[C@H]4CCCC[C@H]4N
Compound: (5S,6S,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione
SMILES: C[C@H]1CC=CC(=O)[C@H]([C@H](CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O
Compound: LSM-6713
SMILES: CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C
Compound: (6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
Compound: 3-[4-(p-chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthoquinone
SMILES: C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
Compound: 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one
SMILES: CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
Compound: LSM-6721
SMILES: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
Compound: phosphoric acid (1,1-dioxo-2,3-dihydrothiophen-3-yl) diphenyl ester
SMILES: C1C(C=CS1(=O)=O)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
Compound: 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-methoxyethyl ester
SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F)C(=O)OCCOC
Compound: 5-[(3aS,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILES: CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O
Compound: docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester
SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
Compound: (1S,3R,18S,19R,20R,21S,25R,27R,29R,32R,33R,35S,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid
SMILES: C[C@H]1C=CC=CCCC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
Compound: 2-[3-[(4-ethoxycarbonylphenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienyl]acetic acid
SMILES: CCOC(=O)C1=CC=C(C=C1)NN=C2C=CC(=O)C(=C2)CC(=O)O
Compound: LSM-6732
SMILES: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
Compound: 2-amino-N-[5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide
SMILES: CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O
Compound: 5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
Compound: (2S,3R)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Compound: thiamylal
SMILES: CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
Compound: 3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-naphthalenolate 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine hydrate
SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O.O
Compound: (2S,3R,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile
SMILES: CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO
Compound: (2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile
SMILES: COCC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO
Compound: (2S,3R,4S)-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: (2S,3R,4S)-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: (2R,3R,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,3R,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,3R,4S)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO)O
Compound: (2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO)F
Compound: (2R,3R,4S)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H](N[C@H]2C#N)CO
Compound: Thiamylal sodium
SMILES: C1(C(NC([S-])=NC1=O)=O)(C(CCC)C)CC=C.[Na+]
Compound: (2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO
Compound: (2S,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-[1-oxo-2-(2-pyridinyl)ethyl]-2-azetidinecarbonitrile
SMILES: C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=CC=N4)CO
Compound: (2R,3R,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: (2R,3R,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile
SMILES: CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO
Compound: (2R,3R,4S)-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: (2R,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@H]3C#N)CO)F
Compound: (2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO
Compound: (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: CCS(=O)(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO
Compound: (2S,3R,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)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)C#CC3CCCCC3)CO
Compound: (2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO
Compound: Thiarubrine A
SMILES: CC#CC1=CC=C(SS1)C#CC#CC=C
Compound: (2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-[1-oxo-2-(2-pyridinyl)ethyl]-2-azetidinecarbonitrile
SMILES: C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=CC=N4)CO
Compound: (2R,3R,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)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)C#CC3CCCCC3)CO
Compound: (2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: CCS(=O)(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO
Compound: (2S,3R,4S)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: CN(C)CC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CN=CC=C3)CO
Compound: (2S,3R,4S)-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: (2S,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: CCS(=O)(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO
Compound: (2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile
SMILES: COCC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO
Compound: (2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO
Compound: (2S,3R,4S)-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: (2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO)O
Compound: Thiarubrine B
SMILES: CC#CC#CC1=CC=C(SS1)C#CC=C
Compound: (2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile
SMILES: COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO
Compound: (2S,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO
Compound: (2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO
Compound: (2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO
Compound: (2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO
Compound: N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO
Compound: N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C
Compound: N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3
Compound: N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4
Compound: (3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO
Compound: (3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: N-(2-aminophenyl)-4-[[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO
Compound: (8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO
Compound: (3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO
Compound: LSM-6789
SMILES: CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@@H](C)CO
Compound: 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4
Compound: 1-(4-fluorophenyl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
SMILES: CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C
Compound: 1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4CC4)[C@H](C)CO
Compound: 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F
Compound: N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3
Compound: 1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO
Compound: (8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO
Compound: (8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO
Compound: Thienamycin
SMILES: C[C@@H](O)[C@@H]1[C@H]2CC(SCCN)=C(N2C1=O)C(O)=O
Compound: (8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO
Compound: (8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO
Compound: (8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO
Compound: (3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO
Compound: (3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
SMILES: C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO
Compound: (3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: thienodolin
SMILES: NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1
Compound: (3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO
Compound: (3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
Compound: (2R,3R,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
SMILES: CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO
Compound: N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-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: 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5
Compound: thiethylperazine
SMILES: CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1
Compound: 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCC6=CC=CC=C6C5
Compound: N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-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: 2-[(1S,3S,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: N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILES: C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7
Compound: (2S)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-3-butyn-2-ol
SMILES: C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO
Compound: 2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
SMILES: C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6
Compound: (2R,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: N-[(2R,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide
SMILES: CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5
Compound: 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5
Compound: 1-[(5R,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]-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)C
Compound: 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCC6=CC=CC=C6C5
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-[(4-phenoxyphenyl)methyl]acetamide
SMILES: C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6
Compound: N-[(2R,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
SMILES: CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5
Compound: 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILES: C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5
Compound: (2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile
SMILES: C1=CC(=CC=C1C#CC2=CC=C(C=C2)F)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO