CAS RN: 102044-28-0
CAS Name: (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
OPENEYE Name: (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
IUPAC Name: (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
SYSTEMATIC NAME: (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
MOLECULAR FORMULA: C25H42O4
MOLECULAR WEIGHT: 406.59858
SMILES: C[C@H](CCCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Structure:
CAS RN: 102039-76-9
CAS Name: (2R,3S,4S,5R,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-4-fluoro-6-(hydroxymethyl)oxane-3,5-diol
OPENEYE Name: (2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-fluoro-6-(hydroxymethyl)tetrahydropyran-3,5-diol
IUPAC Name: (2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-fluoro-6-(hydroxymethyl)oxane-3,5-diol
SYSTEMATIC NAME: (2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4-fluoranyl-6-(hydroxymethyl)oxane-3,5-diol
MOLECULAR FORMULA: C12H21FO10
MOLECULAR WEIGHT: 344.287543
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)F)O)O
Structure:
CAS RN: 102039-75-8
CAS Name: (2R,3R,5S,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-6-(hydroxymethyl)oxane-3,5-diol
OPENEYE Name: (2R,3R,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol
IUPAC Name: (2R,3R,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SYSTEMATIC NAME: (2R,3R,5S,6R)-2-[(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
MOLECULAR FORMULA: C12H22O10
MOLECULAR WEIGHT: 326.29708
SMILES: C1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O
Structure:
CAS RN: 102037-94-5
CAS Name: (2R,3S,4R,5R)-6-[bis(2-chloroethyl)amino]-2,3,4,5-tetrahydroxyhexanal
OPENEYE Name: (2R,3S,4R,5R)-6-[bis(2-chloroethyl)amino]-2,3,4,5-tetrahydroxy-hexanal
IUPAC Name: (2R,3S,4R,5R)-6-[bis(2-chloroethyl)amino]-2,3,4,5-tetrahydroxyhexanal
SYSTEMATIC NAME: (2R,3S,4R,5R)-6-[bis(2-chloroethyl)amino]-2,3,4,5-tetrakis(oxidanyl)hexanal
MOLECULAR FORMULA: C10H19Cl2NO5
MOLECULAR WEIGHT: 304.16756
SMILES: C(CCl)N(CCCl)C[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Structure:
CAS RN: 102036-28-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H12O5
MOLECULAR WEIGHT: 272.25278
SMILES: C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O
Structure:
CAS RN: 101996-38-7
CAS Name: 4-[(1R)-2-amino-1-hydroxyethyl]-5-chlorobenzene-1,2-diol
OPENEYE Name: 4-[(1R)-2-amino-1-hydroxy-ethyl]-5-chloro-benzene-1,2-diol
IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]-5-chlorobenzene-1,2-diol
SYSTEMATIC NAME: 4-[(1R)-2-azanyl-1-oxidanyl-ethyl]-5-chloranyl-benzene-1,2-diol
MOLECULAR FORMULA: C8H10ClNO3
MOLECULAR WEIGHT: 203.6229
SMILES: C1=C(C(=CC(=C1O)O)Cl)[C@H](CN)O
Structure:
CAS RN: 101973-77-7
CAS Name: 2-[(acetylthio)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
OPENEYE Name: 2-(acetylsulfanylmethyl)-4-oxo-4-(p-tolyl)butanoic acid
IUPAC Name: 2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
SYSTEMATIC NAME: 2-(ethanoylsulfanylmethyl)-4-(4-methylphenyl)-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C14H16O4S
MOLECULAR WEIGHT: 280.33944
SMILES: CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
Structure:
CAS RN: 101969-79-3
CAS Name: 4-[(1R)-2-amino-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
OPENEYE Name: 4-[(1R)-2-amino-1-hydroxy-ethyl]-3-chloro-benzene-1,2-diol
IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
SYSTEMATIC NAME: 4-[(1R)-2-azanyl-1-oxidanyl-ethyl]-3-chloranyl-benzene-1,2-diol
MOLECULAR FORMULA: C8H10ClNO3
MOLECULAR WEIGHT: 203.6229
SMILES: C1=CC(=C(C(=C1[C@H](CN)O)Cl)O)O
Structure:
CAS RN: 101968-93-8
CAS Name: 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
OPENEYE Name: 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-propanoic acid
IUPAC Name: 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
SYSTEMATIC NAME: 3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-propanoic acid
MOLECULAR FORMULA: C13H21N5O19P4
MOLECULAR WEIGHT: 675.222984
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OCC(C(=O)O)O)O
Structure:
CAS RN: 101961-60-8
CAS Name: 1-carboxyethenylimino-(2-methylpropyl)-oxidoammonium
OPENEYE Name: 1-carboxyvinylimino-isobutyl-oxido-ammonium
IUPAC Name: 1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium
SYSTEMATIC NAME: 2-methylpropyl-oxidanidyl-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)imino-azanium
MOLECULAR FORMULA: C7H12N2O3
MOLECULAR WEIGHT: 172.18178
SMILES: CC(C)C[N+](=NC(=C)C(=O)O)[O-]
Structure:
CAS RN: 101932-65-4
CAS Name: [(1R,2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxymethyl)cyclopentyl]methyl dihydrogen phosphate
OPENEYE Name: [(1R,2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxymethyl)cyclopentyl]methyl dihydrogen phosphate
IUPAC Name: [(1R,2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxymethyl)cyclopentyl]methyl dihydrogen phosphate
SYSTEMATIC NAME: [(1R,2R,3S,4S)-4-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclopentyl]methyl dihydrogen phosphate
MOLECULAR FORMULA: C7H15O8P
MOLECULAR WEIGHT: 258.162961
SMILES: C1[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)COP(=O)(O)O
Structure:
CAS RN: 101927-49-5
CAS Name: 5,7-dibromo-9H-pyrido[3,4-b]indol-6-ol
OPENEYE Name: 5,7-dibromo-9H-pyrido[3,4-b]indol-6-ol
IUPAC Name: 5,7-dibromo-9H-pyrido[3,4-b]indol-6-ol
SYSTEMATIC NAME: 5,7-bis(bromanyl)-9H-pyrido[3,4-b]indol-6-ol
MOLECULAR FORMULA: C11H6Br2N2O
MOLECULAR WEIGHT: 341.98614
SMILES: C1=CN=CC2=C1C3=C(C(=C(C=C3N2)Br)O)Br
Structure:
CAS RN: 101910-86-5
CAS Name: sulfuric acid [2-hydroxy-4-[2-(methylamino)ethyl]phenyl] ester
OPENEYE Name: [2-hydroxy-4-[2-(methylamino)ethyl]phenyl] hydrogen sulfate
IUPAC Name: [2-hydroxy-4-[2-(methylamino)ethyl]phenyl] hydrogen sulfate
SYSTEMATIC NAME: [4-[2-(methylamino)ethyl]-2-oxidanyl-phenyl] hydrogen sulfate
MOLECULAR FORMULA: C9H13NO5S
MOLECULAR WEIGHT: 247.26822
SMILES: CNCCC1=CC(=C(C=C1)OS(=O)(=O)O)O
Structure:
CAS RN: 101910-85-4
CAS Name: sulfuric acid [2-hydroxy-5-[2-(methylamino)ethyl]phenyl] ester
OPENEYE Name: [2-hydroxy-5-[2-(methylamino)ethyl]phenyl] hydrogen sulfate
IUPAC Name: [2-hydroxy-5-[2-(methylamino)ethyl]phenyl] hydrogen sulfate
SYSTEMATIC NAME: [5-[2-(methylamino)ethyl]-2-oxidanyl-phenyl] hydrogen sulfate
MOLECULAR FORMULA: C9H13NO5S
MOLECULAR WEIGHT: 247.26822
SMILES: CNCCC1=CC(=C(C=C1)O)OS(=O)(=O)O
Structure:
CAS RN: 101908-22-9
CAS Name: (5S,6S)-6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8-dihydro-5H-naphthalen-2-ol
OPENEYE Name: (1S,2S)-2-(4-hydroxyphenyl)-2-methyl-1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]tetralin-6-ol
IUPAC Name: (5S,6S)-6-(4-hydroxyphenyl)-6-methyl-5-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8-dihydro-5H-naphthalen-2-ol
SYSTEMATIC NAME: (5S,6S)-6-(4-hydroxyphenyl)-6-methyl-5-[9-[4,4,5,5,5-pentakis(fluoranyl)pentylsulfinyl]nonyl]-7,8-dihydro-5H-naphthalen-2-ol
MOLECULAR FORMULA: C31H41F5O3S
MOLECULAR WEIGHT: 588.712456
SMILES: C[C@@]1(CCC2=C([C@H]1CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)C=CC(=C2)O)C3=CC=C(C=C3)O
Structure:
CAS RN: 101861-63-6
CAS Name: 4,6-dichloro-1H-indole-2-carboxylic acid
OPENEYE Name: 4,6-dichloro-1H-indole-2-carboxylic acid
IUPAC Name: 4,6-dichloro-1H-indole-2-carboxylic acid
SYSTEMATIC NAME: 4,6-bis(chloranyl)-1H-indole-2-carboxylic acid
MOLECULAR FORMULA: C9H5Cl2NO2
MOLECULAR WEIGHT: 230.0475
SMILES: C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl
Structure:
CAS RN: 189333-48-0
CAS Name: 4,6-dichloro-1H-indole-2-carboxylic acid
OPENEYE Name: 4,6-dichloro-1H-indole-2-carboxylic acid
IUPAC Name: 4,6-dichloro-1H-indole-2-carboxylic acid
SYSTEMATIC NAME: 4,6-bis(chloranyl)-1H-indole-2-carboxylic acid
MOLECULAR FORMULA: C9H5Cl2NO2
MOLECULAR WEIGHT: 230.0475
SMILES: C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl
Structure:
CAS RN: 101848-26-4
CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxob
OPENEYE Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]ace
IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic aci
SYSTEMATIC NAME: 2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]e
MOLECULAR FORMULA: C42H70N8O10
MOLECULAR WEIGHT: 847.0528
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)N)O
Structure:
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