CAS RN: 1499-53-2
CAS Name: 2-[[[5-[[5-(dimethylamino)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]acetic acid
OPENEYE Name: 2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
IUPAC Name: 2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[5-[5-(dimethylamino)-6-methyl-3-oxidanyl-4-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-11-methoxy-3-methyl-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]ethanoic acid
MOLECULAR FORMULA: C40H44N2O18
MOLECULAR WEIGHT: 840.77996
SMILES: CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NCC(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C
Structure:
CAS RN: 127985-23-3
CAS Name: 2-[[[5-[[5-(dimethylamino)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]acetic acid
OPENEYE Name: 2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
IUPAC Name: 2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[5-[5-(dimethylamino)-6-methyl-3-oxidanyl-4-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-11-methoxy-3-methyl-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]ethanoic acid
MOLECULAR FORMULA: C40H44N2O18
MOLECULAR WEIGHT: 840.77996
SMILES: CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NCC(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C
Structure:
CAS RN: 1492-55-3
CAS Name: [3-azido-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethyl hydrogen phosphate
OPENEYE Name: [3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl hydrogen phosphate
IUPAC Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl hydrogen phosphate
SYSTEMATIC NAME: [3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl 2-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl hydrogen phosphate
MOLECULAR FORMULA: C18H28N5O13P
MOLECULAR WEIGHT: 553.414381
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCCOC3C(C(C(C(O3)CO)O)O)O)N=[N+]=[N-]
Structure:
CAS RN: 149091-08-7
CAS Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-5-hydroxy-3-methyl-2-pyrrolidinone
OPENEYE Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-5-hydroxy-3-methyl-pyrrolidin-2-one
IUPAC Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-5-hydroxy-3-methylpyrrolidin-2-one
SYSTEMATIC NAME: 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-methyl-5-oxidanyl-pyrrolidin-2-one
MOLECULAR FORMULA: C12H19N3O2
MOLECULAR WEIGHT: 237.29816
SMILES: CC1CC(N(C1=O)C2=NNC(=C2)C(C)(C)C)O
Structure:
CAS RN: 14861-12-2
CAS Name: [[(2R,3S,4R,5R)-5-(6-amino-2-azido-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate
OPENEYE Name: [[(2R,3S,4R,5R)-5-(6-amino-2-azido-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-azanyl-2-azido-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate
MOLECULAR FORMULA: C21H26N10O14P2
MOLECULAR WEIGHT: 704.437262
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(N=C5N)N=[N+]=[N-])O)O)O)O)C(=O)N
Structure:
CAS RN: 14796-93-1
CAS Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
OPENEYE Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
IUPAC Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
SYSTEMATIC NAME: 2-[(4R,7S,13S,16R)-16-acetamido-4-aminocarbonyl-13-[3-[bis(azanyl)methylideneamino]propyl]-3,3,14-trimethyl-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]ethanoic acid
MOLECULAR FORMULA: C23H39N9O8S2
MOLECULAR WEIGHT: 633.74126
SMILES: CC(=O)N[C@H]1CSSC([C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C1=O)C)CCCN=C(N)N)CC(=O)O)C(=O)N)(C)C
Structure:
CAS RN: 147827-38-1
CAS Name: (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]chroman-4-one
IUPAC Name: (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2R)-2-[2,2-dimethyl-7-(3-methylbut-2-enyl)-8-oxidanyl-chromen-6-yl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C25H26O6
MOLECULAR WEIGHT: 422.47034
SMILES: CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C
Structure:
CAS RN: 107231-21-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C38H64N8O13
MOLECULAR WEIGHT: 840.96056
SMILES: CCC(C)CC1CCC(OC1C)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCCNN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)C)O)C)C(C)C)O)O
Structure:
CAS RN: 146949-21-5
CAS Name: 1-(2,4-difluorophenyl)pyrrole
OPENEYE Name: 1-(2,4-difluorophenyl)pyrrole
IUPAC Name: 1-(2,4-difluorophenyl)pyrrole
SYSTEMATIC NAME: 1-[2,4-bis(fluoranyl)phenyl]pyrrole
MOLECULAR FORMULA: C10H7F2N
MOLECULAR WEIGHT: 179.166086
SMILES: C1=CN(C=C1)C2=C(C=C(C=C2)F)F
Structure:
CAS RN: 125051-32-3
CAS Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
OPENEYE Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
IUPAC Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
SYSTEMATIC NAME: 1-[2,4-bis(fluoranyl)phenyl]-3H-pyrrol-3-ide; cyclopenta-1,3-diene; titanium(4+)
MOLECULAR FORMULA: C30H22F4N2Ti
MOLECULAR WEIGHT: 534.369693
SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=CN(C=[C-]1)C2=C(C=C(C=C2)F)F.C1=CN(C=[C-]1)C2=C(C=C(C=C2)F)F.[Ti+4]
Structure:
CAS RN: 125396-67-0
CAS Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
OPENEYE Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
IUPAC Name: cyclopenta-1,3-diene; 1-(2,4-difluorophenyl)-3H-pyrrol-3-ide; titanium(4+)
SYSTEMATIC NAME: 1-[2,4-bis(fluoranyl)phenyl]-3H-pyrrol-3-ide; cyclopenta-1,3-diene; titanium(4+)
MOLECULAR FORMULA: C30H22F4N2Ti
MOLECULAR WEIGHT: 534.369693
SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=CN(C=[C-]1)C2=C(C=C(C=C2)F)F.C1=CN(C=[C-]1)C2=C(C=C(C=C2)F)F.[Ti+4]
Structure:
CAS RN: 146387-13-5
CAS Name: 8-fluoro-4-[2-(3-methoxyphenyl)ethoxy]quinoline
OPENEYE Name: 8-fluoro-4-[2-(3-methoxyphenyl)ethoxy]quinoline
IUPAC Name: 8-fluoro-4-[2-(3-methoxyphenyl)ethoxy]quinoline
SYSTEMATIC NAME: 8-fluoranyl-4-[2-(3-methoxyphenyl)ethoxy]quinoline
MOLECULAR FORMULA: C18H16FNO2
MOLECULAR WEIGHT: 297.323543
SMILES: COC1=CC=CC(=C1)CCOC2=C3C=CC=C(C3=NC=C2)F
Structure:
CAS RN: 1462-83-5
CAS Name: [(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-diphosphonooxycyclohexyl] dihydrogen phosphate
OPENEYE Name: [(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
IUPAC Name: [(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-diphosphonooxycyclohexyl] dihydrogen phosphate
SYSTEMATIC NAME: [(1R,2S,3R,4R,5S)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
MOLECULAR FORMULA: C6H15O14P3
MOLECULAR WEIGHT: 404.096183
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Structure:
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