MonarchInit/C3PO huggingface dataset:
Compound: LSM-5820
SMILES: CC[C@H]1CC[C@H]2[C@@H]([C@H]([C@H]([C@]3(O2)CC[C@H]([C@H](O3)C[C@@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
Compound: (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O
Compound: N-hydroxy-3-[1-methyl-4-(1-oxo-2-phenylethyl)-2-pyrrolyl]-2-propenamide
SMILES: CN1C=C(C=C1C=CC(=O)NO)C(=O)CC2=CC=CC=C2
Compound: 1-methyl-2-[2-(3-methyl-2-thiophenyl)ethenyl]-5,6-dihydro-4H-pyrimidine
SMILES: CC1=C(SC=C1)C=CC2=NCCCN2C
Compound: (2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylthio)propanoic acid
SMILES: CC(=CCCC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C)C)C
Compound: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-6-thione
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N
Compound: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O
Compound: (3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
SMILES: C[C@@]12CCN([C@H]1N(C3=C2C=C(C=C3)O)C)C
Compound: N-hydroxy-7-(2-naphthalenylthio)heptanamide
SMILES: C1=CC=C2C=C(C=CC2=C1)SCCCCCCC(=O)NO
Compound: 4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester
SMILES: COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
Compound: (1S)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
Compound: N-[(1-hydroxy-4-oxido-2-quinoxalin-4-iumylidene)methylimino]carbamic acid methyl ester
SMILES: COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-]
Compound: 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
Compound: (2S)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid
SMILES: C1[C@@](O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)O
Compound: 5-bromo-3-pyridinecarboxylic acid [(6aS,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl ester
SMILES: CN1C[C@@H](C[C@]2([C@@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
Compound: LSM-5853
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
Compound: (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoic acid
SMILES: CC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C)C
Compound: LSM-5859
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C
Compound: 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
SMILES: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
Compound: (6R,7S)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[[(2R)-1-oxo-2-phenyl-2-sulfoethyl]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)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N
Compound: acetic acid [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] ester
SMILES: CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C
Compound: (3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid
SMILES: CC(C)C1=C(C(=C(C(=N1)C(C)C)C=C[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)COC
Compound: carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC
Compound: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)-oxomethyl]amino]-2-thiophenecarboxylic acid
SMILES: CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O
Compound: Roxane
SMILES: CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
Compound: 6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole
SMILES: CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
Compound: (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES: CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
Compound: alpha-methyl-L-dopa ethyl ester
SMILES: C1=C(O)C(=CC(C[C@](C(=O)OCC)(C)N)=C1)O
Compound: acetic acid [(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-3-pyrrolidinyl] ester
SMILES: CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O
Compound: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
Compound: LSM-5894
SMILES: CN1CCN2[C@@H](C1)C3=CC=CC=C3CC4=C2N=CC=C4
Compound: (8R,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
Compound: N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine
SMILES: CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2
Compound: 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide
SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
Compound: Tetradymol
SMILES: C[C@H]1CCC[C@]2(O)Cc3occ(C)c3C[C@]12C
Compound: (7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-6-methyl-5-[[(2R)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6
Compound: quisinostat
SMILES: CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12
Compound: carbamic acid [(3R,5S,6R,7S,10S,11S)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC
Compound: 4-(1-methyl-1-piperidin-1-iumyl)-2,2-diphenylbutanamide
SMILES: C[N+]1(CCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N
Compound: (2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
SMILES: C[C@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
Compound: 2-hydroxy-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester
SMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
Compound: 1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)-3-pyrazolone
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C
Compound: (3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
Compound: 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid
SMILES: CC1(C[C@@H]1C(=O)NC(=CCCCCSC[C@@H](C(=O)O)N)C(=O)O)C
Compound: (1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C
Compound: (13S)-13-hydroxyoctadeca-9,11-dienoic acid
SMILES: CCCCC[C@@H](C=CC=CCCCCCCCC(=O)O)O
Compound: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
SMILES: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
Compound: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]quinazoline
SMILES: CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5
Compound: (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILES: CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O
Compound: (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
Compound: [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-(2-pentyl-3-benzofuranyl)methanone
SMILES: CCCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Compound: 4-[2-(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]-1-cyclohexa-2,5-dienone
SMILES: CCCC1=CN(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O
Compound: 1-methyl-4-(9-thioxanthenylidene)piperidine
SMILES: CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1
Compound: (3S)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide
SMILES: C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N
Compound: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC
Compound: tetrahydroalstonine
SMILES: C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]
Compound: 3-[[2-[4-(2-adamantyl)phenoxy]-1-oxoethyl]amino]-4-hydroxybenzoic acid methyl ester
SMILES: COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C3C4CC5CC3CC(C4)C5
Compound: (8R,9S,13S,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
Compound: pimasertib
SMILES: OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1
Compound: 3,6-dihydroxycyclohexane-1,2,4,5-tetrone
SMILES: C1(C(=O)C(=O)C(C(=O)C1=O)O)O
Compound: 3,7-dihydropurine-6-thione
SMILES: C1=NC2=C(N1)C(=S)N=CN2
Compound: (3R,5S)-3,5-dimethyl-1-adamantanamine
SMILES: C[C@]12CC3CC(C1)(C[C@@](C3)(C2)C)N
Compound: (7R,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O
Compound: 2,6-Dichlorophenolindophenol sodium salt
SMILES: [Na+].[O-]c1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1
Compound: N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-6-purinyl]amino]phenyl]-2-propenamide
SMILES: CC(C)N1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)NC(=O)C=C)NC4CCC(CC4)N(C)C
Compound: PS-1145
SMILES: ClC1=CC(NC(=O)C2=CN=CC=C2)=C2NC3=C(C=CN=C3)C2=C1
Compound: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide
SMILES: C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
Compound: N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=NC=C(C=C4)C(=O)NC
Compound: 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES: C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F
Compound: [4-(carbamoylamino)phenyl]arsonic acid
SMILES: C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O
Compound: acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester
SMILES: CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]
Compound: (2R)-2-[[(3S)-3-acetamido-3-carboxy-1-oxopropyl]amino]pentanedioic acid
SMILES: CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
Compound: N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide
SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
Compound: Tetrahydrocorticosterone
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Compound: N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide
SMILES: C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5
Compound: 4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide
SMILES: C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl
Compound: 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O
Compound: 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid methyl ester
SMILES: COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC
Compound: N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide
SMILES: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)C=CC4=CN=C5C(=C4OC)C=CN5)C(F)(F)F
Compound: 9-(1-methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinone
SMILES: CN1C=C(C=N1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC6=C(CCN6C(=O)C=C)C=C5
Compound: (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
Compound: 4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]pyridine
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F
Compound: LSM-6025
SMILES: CC[C@@H]1C=C(C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC)C)C
Compound: 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione
SMILES: CC(C)(C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2
Compound: 4-aminobenzoic acid 3-(dibutylamino)propyl ester
SMILES: CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N
Compound: (1R,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Compound: 6-(methylamino)hexane-1,2,3,4,5-pentol 2-[2-methyl-3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid
SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNCC(C(C(C(CO)O)O)O)O
Compound: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
SMILES: CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[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
Compound: 3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES: C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N
Compound: (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES: C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N.C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC.C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O
Compound: 2-[(1S,2S,3R,4S,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
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)(CO)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)(CO)O
Compound: N-[(6-bromo-3-imidazo[1,2-a]pyridinyl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br
Compound: 2-[2-(azocan-1-yl)ethyl]guanidine
SMILES: C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N
Compound: LSM-6041
SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C
Compound: 1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
SMILES: CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O
Compound: 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine
SMILES: C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N
Compound: [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILES: CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Compound: LSM-6045
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: N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
SMILES: C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
Compound: LSM-6048
SMILES: CN1CCCN=C1C=CC2=CC(=CC=C2)O.CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)O)C(=O)O)C(=O)O)O
Compound: 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)-2-propanol
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
Compound: 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILES: CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4
Compound: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid propane-1,2-diol
SMILES: CC(CO)O.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4
Compound: N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILES: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O
Compound: N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
SMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C
Compound: N,6-dimethyl-5-hepten-2-amine 2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Compound: N,2-dimethyl-1-phenylpropan-2-amine
SMILES: CC(C)(CC1=CC=CC=C1)NC.CC(C)(CC1=CC=CC=C1)NC
Compound: (4,6-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]methanone
SMILES: C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C
Compound: [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
SMILES: C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Compound: 2-amino-2-methoxypropane-1,3-diol 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid
SMILES: CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O.COC(CO)(CO)N
Compound: 3-hydroxy-2-phenylpropanoic acid [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester
SMILES: C[N+]1([C@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
Compound: 8-chloro-1,3-dimethyl-7H-purine-2,6-dione 2-(diphenylmethyl)oxy-N,N-dimethylethanamine
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Compound: 2-(4-methoxyphenyl)-4-(4-methoxyphenyl)imino-1-benzopyran-6-ol
SMILES: COC1=CC=C(C=C1)C2=CC(=NC3=CC=C(C=C3)OC)C4=C(O2)C=CC(=C4)O
Compound: Tetrahydroharmine
SMILES: COc1ccc2c3CCN[C@H](C)c3[nH]c2c1
Compound: 3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
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)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO
Compound: N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: 1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
Compound: N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: 1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO
Compound: 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: 1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)C)[C@H](C)CO
Compound: 1-[[(2R,3R)-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: 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: N-[(3R,9S,10R)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(3S,9R,10S)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)C(=O)NC5=CC=CC6=CC=CC=C65)[C@@H](C)CO
Compound: N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO
Compound: 1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: 1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@@H](C)CO
Compound: N-[(3R,9R,10R)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: 1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(3S,9S,10S)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO
Compound: N-[(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]-2-thiophenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: N-[(3R,9R,10S)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: 1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
Compound: 1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO
Compound: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO
Compound: N-[(3S,9S,10R)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-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=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO
Compound: 1-cyclohexyl-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO
Compound: 1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
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-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO
Compound: N-[(3S,9R,10R)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Compound: 1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO
Compound: 3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
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)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[cyclohexyl(oxo)methyl]amino]-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)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO
Compound: N-[(2R,3R)-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]-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: N-[(3S,9S,10S)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO
Compound: 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@@H](C)CO
Compound: N-[(3S,9S,10R)-12-[(2S)-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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H](CCCCO1)C)[C@@H](C)CO)C
Compound: 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: 2,6-dichlorothiobenzamide
SMILES: C=1C(=C(C(=S)N)C(Cl)=CC1)Cl
Compound: N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(3R,9R,10R)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Compound: N-[(3S,9S,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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H](CCCCO1)C)[C@H](C)CO)C
Compound: N-[(3R,9R,10S)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3R)-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]-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-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)CCC(F)(F)F
Compound: N-[(2R,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]-4-fluorobenzenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)C)[C@@H](C)CO
Compound: N-[(3R,9S,10S)-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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C
Compound: 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO
Compound: N-[(3R,9S,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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Compound: 3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
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)C(=O)NC4CCCCC4)[C@H](C)CO
Compound: 1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILES: C[C@H]1CN(C(=O)CC2=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=C(C=C4)Cl)[C@H](C)CO
Compound: 1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Compound: tetrahydrozoline hydrochloride
SMILES: C=1C=CC2=C(C1)CCCC2C3=NCCN3.[H]Cl
Compound: N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[cyclohexyl(oxo)methyl]amino]-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)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO
Compound: N-[(2R,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]-2-thiophenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO
Compound: 1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO
Compound: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@@H](C)CO
Compound: N-[(2S,3R)-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]cyclopropanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO
Compound: N-[(3R,9S,10S)-9-[[[anilino(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]cyclohexanecarboxamide
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2R,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]-2-thiophenesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: N-[(2S,3R)-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]-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: tetrahymanol
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Compound: N-[(3S,9R,10R)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO
Compound: N-[(2R,3R)-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]-4-oxanecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: 1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO
Compound: 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
Compound: N-[(3S,9S,10R)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide
SMILES: C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4
Compound: N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Compound: 1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(3R,9R,10S)-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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C
Compound: tetramethylchloromethylrosamine
SMILES: CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[cyclohexyl(oxo)methyl]amino]-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)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO
Compound: N-[(2R,3R)-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]-2-thiophenesulfonamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
Compound: N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO
Compound: 1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-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)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
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-(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)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: 1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(3R,9S,10R)-12-[(2S)-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]-4-methoxybenzenesulfonamide
SMILES: CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@@H](C)CO)C
Compound: N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[cyclohexyl(oxo)methyl]amino]-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)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO