CAS RN: 139995-67-8
CAS Name: 2,2-dimethylpropanoic acid [5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] ester
OPENEYE Name: [5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
IUPAC Name: [5-[(2-chlorophenyl)methyl]-5-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
SYSTEMATIC NAME: [5-[(2-chlorophenyl)methyl]-5-oxidanyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ium-2-yl] 2,2-dimethylpropanoate
MOLECULAR FORMULA: C19H23ClNO3S+
MOLECULAR WEIGHT: 380.90882
SMILES: CC(C)(C)C(=O)OC1=CC2=C(S1)CC[N+](C2)(CC3=CC=CC=C3Cl)O
Structure:
CAS RN: 139995-66-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H21ClN4
MOLECULAR WEIGHT: 328.83914
SMILES: C1CN2C(CN1C(=N)N)C3=CC=CC=C3CC4=CC=CC=C42.Cl
Structure:
CAS RN: 139953-32-5
CAS Name: (3S,5S,8R,9S,10S,13R,16R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
OPENEYE Name: (3S,5S,8R,9S,10S,13R,16R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
IUPAC Name: (3S,5S,8R,9S,10S,13R,16R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SYSTEMATIC NAME: (3S,5S,8R,9S,10S,13R,16R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
MOLECULAR FORMULA: C27H46O2
MOLECULAR WEIGHT: 402.65294
SMILES: C[C@H](CCCC(C)C)[C@H]1[C@@H](C=C2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
Structure:
CAS RN: 139953-21-2
CAS Name: 2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-2-propenoic acid
OPENEYE Name: 2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
IUPAC Name: 2-[(5R,8S,8aR)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
SYSTEMATIC NAME: 2-[(5R,8S,8aR)-8-methyl-2-oxidanylidene-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
MOLECULAR FORMULA: C14H18O3
MOLECULAR WEIGHT: 234.29092
SMILES: C[C@H]1CC[C@H](CC2=CC(=O)C[C@H]12)C(=C)C(=O)O
Structure:
CAS RN: 139953-20-1
CAS Name: 8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
OPENEYE Name: 8-hydroxy-7-isopropyl-6-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
IUPAC Name: 8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SYSTEMATIC NAME: 6-methoxy-1,4a-dimethyl-8-oxidanyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
MOLECULAR FORMULA: C21H28O4
MOLECULAR WEIGHT: 344.44462
SMILES: CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O
Structure:
CAS RN: 139915-04-1
CAS Name: (2S)-2-[[3-amino-4-(4-azidophenyl)-2-hydroxy-1-oxobutyl]amino]-4-methylpentanoic acid
OPENEYE Name: (2S)-2-[[3-amino-4-(4-azidophenyl)-2-hydroxy-butanoyl]amino]-4-methyl-pentanoic acid
IUPAC Name: (2S)-2-[[3-amino-4-(4-azidophenyl)-2-hydroxybutanoyl]amino]-4-methylpentanoic acid
SYSTEMATIC NAME: (2S)-2-[[3-azanyl-4-(4-azidophenyl)-2-oxidanyl-butanoyl]amino]-4-methyl-pentanoic acid
MOLECULAR FORMULA: C16H23N5O4
MOLECULAR WEIGHT: 349.38492
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)C(C(CC1=CC=C(C=C1)N=[N+]=[N-])N)O
Structure:
CAS RN: 139890-66-7
CAS Name: (2S)-N-[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-hydroxy-4-methylpentan-2-yl]amino]-1-
OPENEYE Name: (2S)-N-[(1S)-2-[[1-[[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-hydroxy-methyl]-3-methyl-butyl]amino
IUPAC Name: (2S)-N-[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-hydroxy-4-methylpentan-2-yl]amino]-1-
SYSTEMATIC NAME: (2S)-N-[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]
MOLECULAR FORMULA: C58H81N11O12
MOLECULAR WEIGHT: 1124.33024
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N)NC(C(CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)C(C)(C)C)O
Structure:
CAS RN: 139758-86-4
CAS Name: 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester
OPENEYE Name: methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
IUPAC Name: methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SYSTEMATIC NAME: methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
MOLECULAR FORMULA: C19H19NO5
MOLECULAR WEIGHT: 341.35786
SMILES: CC1=C(C(C2=C(N1)CCCC2=O)C3=CC4=C(C=C3)OCO4)C(=O)OC
Structure:
CAS RN: 139713-81-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C31H46O9
MOLECULAR WEIGHT: 562.69154
SMILES: CC1=C2[C@@H](C[C@]3(CCC(C(=C)[C@@H]3[C@H]([C@H](C2(C)C)[C@H](C1)OC(=O)[C@H](C)[C@H](C)O)OC(=O)C)OC(=O)C)C)OC(=O)C
Structure:
CAS RN: 139682-16-9
CAS Name: 5-hydroxy-4,7-dimethoxy-2H-benzo[g]isoquinolin-1-one
OPENEYE Name: 5-hydroxy-4,7-dimethoxy-2H-benzo[g]isoquinolin-1-one
IUPAC Name: 5-hydroxy-4,7-dimethoxy-2H-benzo[g]isoquinolin-1-one
SYSTEMATIC NAME: 4,7-dimethoxy-5-oxidanyl-2H-benzo[g]isoquinolin-1-one
MOLECULAR FORMULA: C15H13NO4
MOLECULAR WEIGHT: 271.26802
SMILES: COC1=CC2=C(C3=C(C=C2C=C1)C(=O)NC=C3OC)O
Structure:
CAS RN: 139667-74-6
CAS Name: 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
OPENEYE Name: 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
IUPAC Name: 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
SYSTEMATIC NAME: 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
MOLECULAR FORMULA: C15H24Cl2NO4P
MOLECULAR WEIGHT: 384.235121
SMILES: CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O
Structure:
CAS RN: 117022-35-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H18O3
MOLECULAR WEIGHT: 306.35512
SMILES: CC1=CC=CC2=C3C=CC4=C(C3=C(C=C12)C)C5C(O5)C(C4O)O
Structure:
CAS RN: 139627-44-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H18O3
MOLECULAR WEIGHT: 306.35512
SMILES: CC1=CC=CC2=C3C=CC4=C(C3=C(C=C12)C)C5C(O5)C(C4O)O
Structure:
CAS RN: 139609-20-4
CAS Name: sodium 1-[3-[2-[[2-(7-azido-4-methyl-2-oxo-1-benzopyran-3-yl)-1-oxoethyl]amino]ethyldisulfanyl]-1-oxopropoxy]-2,5-dioxo-3-pyrrolidinesulfonate
OPENEYE Name: sodium 1-[3-[2-[[2-(7-azido-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxo-pyrrolidine-3-sulfonate
IUPAC Name: sodium 1-[3-[2-[[2-(7-azido-4-methyl-2-oxochromen-3-yl)acetyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SYSTEMATIC NAME: sodium 1-[3-[2-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]ethyldisulfanyl]propanoyloxy]-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonate
MOLECULAR FORMULA: C21H20N5NaO10S3
MOLECULAR WEIGHT: 621.59577
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)N=[N+]=[N-])CC(=O)NCCSSCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]
Structure:
CAS RN: 139562-86-0
CAS Name: (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
OPENEYE Name: (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
IUPAC Name: (3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SYSTEMATIC NAME: (3S)-8-methoxy-3-methyl-6-oxidanyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
MOLECULAR FORMULA: C20H16O5
MOLECULAR WEIGHT: 336.33804
SMILES: C[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O
Structure:
CAS RN: 139504-90-8
CAS Name: (2S)-2-[[[4-[1-(2,4-diamino-5-methyl-6-pyrido[2,3-d]pyrimidinyl)butan-2-yl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[1-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl]propyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[1-[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]butan-2-yl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C24H28N6O5
MOLECULAR WEIGHT: 480.51632
SMILES: CCC(CC1=CN=C2C(=C1C)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 139502-25-3
CAS Name: 7-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine
OPENEYE Name: 7-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine
IUPAC Name: 7-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine
SYSTEMATIC NAME: 7-bromanyl-N-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazol-6-amine
MOLECULAR FORMULA: C10H10BrN5
MOLECULAR WEIGHT: 280.1239
SMILES: C1CN=C(N1)NC2=C(C3=C(C=C2)C=NN3)Br
Structure:
CAS RN: 139501-92-1
CAS Name: (1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
OPENEYE Name: (1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
IUPAC Name: (1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SYSTEMATIC NAME: (1S,3S)-8-methoxy-3-methyl-1,11-bis(oxidanyl)-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
MOLECULAR FORMULA: C20H18O5
MOLECULAR WEIGHT: 338.35392
SMILES: C[C@@H]1C[C@@H](C2=C(C1)C=CC3=C2C(=O)C4=C(C=CC(=C4C3=O)OC)O)O
Structure:
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