CAS RN: 66668-60-8
CAS Name: acetic acid [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: C[C@@H]1CC2=CC(=O)CCC2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)OC(=O)C
Structure:
CAS RN: 6157-87-5
CAS Name: acetic acid [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(7R,8R,9S,13S,14S,17S)-7,13-dimethyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: C[C@@H]1CC2=CC(=O)CCC2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)OC(=O)C
Structure:
CAS RN: 19875-04-8
CAS Name: 2-methyl-1H-pyrimidin-6-one
OPENEYE Name: 2-methyl-1H-pyrimidin-6-one
IUPAC Name: 2-methyl-1H-pyrimidin-6-one
SYSTEMATIC NAME: 2-methyl-1H-pyrimidin-6-one
MOLECULAR FORMULA: C5H6N2O
MOLECULAR WEIGHT: 110.11394
SMILES: CC1=NC=CC(=O)N1
Structure:
CAS RN: 96107-38-9
CAS Name: 1-[3-(diethylamino)propyl]-3-(2-methylphenyl)urea
OPENEYE Name: 1-[3-(diethylamino)propyl]-3-(o-tolyl)urea
IUPAC Name: 1-[3-(diethylamino)propyl]-3-(2-methylphenyl)urea
SYSTEMATIC NAME: 1-[3-(diethylamino)propyl]-3-(2-methylphenyl)urea
MOLECULAR FORMULA: C15H25N3O
MOLECULAR WEIGHT: 263.3785
SMILES: CCN(CC)CCCNC(=O)NC1=CC=CC=C1C
Structure:
CAS RN: 19592-87-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C11H14O3
MOLECULAR WEIGHT: 194.22706
SMILES: C1CC2C3C(C1)C(=O)OC3CCC2=O
Structure:
CAS RN: 87857-27-0
CAS Name: [2-[(dimethylamino)methyl]phenyl]-(4-methoxyphenyl)methanol
OPENEYE Name: [2-[(dimethylamino)methyl]phenyl]-(4-methoxyphenyl)methanol
IUPAC Name: [2-[(dimethylamino)methyl]phenyl]-(4-methoxyphenyl)methanol
SYSTEMATIC NAME: [2-[(dimethylamino)methyl]phenyl]-(4-methoxyphenyl)methanol
MOLECULAR FORMULA: C17H21NO2
MOLECULAR WEIGHT: 271.35414
SMILES: CN(C)CC1=CC=CC=C1C(C2=CC=C(C=C2)OC)O
Structure:
CAS RN: 77572-72-6
CAS Name: 1-[4-(1-oxoprop-2-enyl)-2,3-dihydroquinoxalin-1-yl]-2-propen-1-one
OPENEYE Name: 1-(4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)prop-2-en-1-one
IUPAC Name: 1-(4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)prop-2-en-1-one
SYSTEMATIC NAME: 1-(4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)prop-2-en-1-one
MOLECULAR FORMULA: C14H14N2O2
MOLECULAR WEIGHT: 242.27316
SMILES: C=CC(=O)N1CCN(C2=CC=CC=C21)C(=O)C=C
Structure:
CAS RN: 6960-46-9
CAS Name: 7-nitro-1H-indole-2-carboxylic acid ethyl ester
OPENEYE Name: ethyl 7-nitro-1H-indole-2-carboxylate
IUPAC Name: ethyl 7-nitro-1H-indole-2-carboxylate
SYSTEMATIC NAME: ethyl 7-nitro-1H-indole-2-carboxylate
MOLECULAR FORMULA: C11H10N2O4
MOLECULAR WEIGHT: 234.2081
SMILES: CCOC(=O)C1=CC2=C(N1)C(=CC=C2)[N+](=O)[O-]
Structure:
CAS RN: 6960-44-7
CAS Name: 5-amino-1H-indole-3-carboxylic acid
OPENEYE Name: 5-amino-1H-indole-3-carboxylic acid
IUPAC Name: 5-amino-1H-indole-3-carboxylic acid
SYSTEMATIC NAME: 5-azanyl-1H-indole-3-carboxylic acid
MOLECULAR FORMULA: C9H8N2O2
MOLECULAR WEIGHT: 176.17202
SMILES: C1=CC2=C(C=C1N)C(=CN2)C(=O)O
Structure:
CAS RN: 3413-97-6
CAS Name: 2,3-dihydroxybutanoic acid
OPENEYE Name: 2,3-dihydroxybutanoic acid
IUPAC Name: 2,3-dihydroxybutanoic acid
SYSTEMATIC NAME: 2,3-bis(oxidanyl)butanoic acid
MOLECULAR FORMULA: C4H8O4
MOLECULAR WEIGHT: 120.10392
SMILES: CC(C(C(=O)O)O)O
Structure:
CAS RN: 759-06-8
CAS Name: 2,3-dihydroxybutanoic acid
OPENEYE Name: 2,3-dihydroxybutanoic acid
IUPAC Name: 2,3-dihydroxybutanoic acid
SYSTEMATIC NAME: 2,3-bis(oxidanyl)butanoic acid
MOLECULAR FORMULA: C4H8O4
MOLECULAR WEIGHT: 120.10392
SMILES: CC(C(C(=O)O)O)O
Structure:
CAS RN: 87827-01-8
CAS Name: 2-amino-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
OPENEYE Name: 2-amino-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
IUPAC Name: 2-amino-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-[4-oxidanyl-3-(trifluoromethyl)phenyl]propanoic acid
MOLECULAR FORMULA: C10H10F3NO3
MOLECULAR WEIGHT: 249.18651
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)C(F)(F)F)O
Structure:
CAS RN: 14108-60-2
CAS Name: 2-amino-3-(2-naphthalenyl)propanoic acid
OPENEYE Name: 2-amino-3-(2-naphthyl)propanoic acid
IUPAC Name: 2-amino-3-naphthalen-2-ylpropanoic acid
SYSTEMATIC NAME: 2-azanyl-3-naphthalen-2-yl-propanoic acid
MOLECULAR FORMULA: C13H13NO2
MOLECULAR WEIGHT: 215.24782
SMILES: C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N
Structure:
CAS RN: 21695-94-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C41H32O27
MOLECULAR WEIGHT: 956.67658
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Structure:
CAS RN: 18942-26-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C41H32O27
MOLECULAR WEIGHT: 956.67658
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Structure:
CAS RN: 2135-16-2
CAS Name: 3,4,5-trihydroxybenzoic acid [3,5-dihydroxy-4,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester
OPENEYE Name: [3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
IUPAC Name: [3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SYSTEMATIC NAME: [3,5-bis(oxidanyl)-4,6-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate
MOLECULAR FORMULA: C27H24O18
MOLECULAR WEIGHT: 636.46866
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Structure:
CAS RN: 13331-87-8
CAS Name: 2-[(2-acetamido-4-methyl-1-oxopentyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid ethyl ester
OPENEYE Name: ethyl 2-[(2-acetamido-4-methyl-pentanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
IUPAC Name: ethyl 2-[(2-acetamido-4-methylpentanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SYSTEMATIC NAME: ethyl 2-[(2-acetamido-4-methyl-pentanoyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
MOLECULAR FORMULA: C23H35Cl2N3O4
MOLECULAR WEIGHT: 488.4477
SMILES: CCOC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C(CC(C)C)NC(=O)C
Structure:
CAS RN: 878-11-5
CAS Name: 5-hydroxy-3,7-dihydropurine-2,6,8-trione
OPENEYE Name: 5-hydroxy-3,7-dihydropurine-2,6,8-trione
IUPAC Name: 5-hydroxy-3,7-dihydropurine-2,6,8-trione
SYSTEMATIC NAME: 5-oxidanyl-3,7-dihydropurine-2,6,8-trione
MOLECULAR FORMULA: C5H4N4O4
MOLECULAR WEIGHT: 184.10966
SMILES: C12=NC(=O)NC1(C(=O)NC(=O)N2)O
Structure:
CAS RN: 6960-20-9
CAS Name: 3-methyl-5-nitropyridine
OPENEYE Name: 3-methyl-5-nitro-pyridine
IUPAC Name: 3-methyl-5-nitropyridine
SYSTEMATIC NAME: 3-methyl-5-nitro-pyridine
MOLECULAR FORMULA: C6H6N2O2
MOLECULAR WEIGHT: 138.12404
SMILES: CC1=CC(=CN=C1)[N+](=O)[O-]
Structure:
CAS RN: 97383-41-0
CAS Name: [4-[oxo(2-quinoxalinyl)methyl]-1-piperazinyl]-(2-quinoxalinyl)methanone
OPENEYE Name: [4-(quinoxaline-2-carbonyl)piperazin-1-yl]-quinoxalin-2-yl-methanone
IUPAC Name: [4-(quinoxaline-2-carbonyl)piperazin-1-yl]-quinoxalin-2-ylmethanone
SYSTEMATIC NAME: quinoxalin-2-yl-(4-quinoxalin-2-ylcarbonylpiperazin-1-yl)methanone
MOLECULAR FORMULA: C22H18N6O2
MOLECULAR WEIGHT: 398.41732
SMILES: C1CN(CCN1C(=O)C2=NC3=CC=CC=C3N=C2)C(=O)C4=NC5=CC=CC=C5N=C4
Structure:
CAS RN: 116360-82-8
CAS Name: 1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-N-phenyl-1,3,2$l^{5}-diazaphosphorinan-2-amine
OPENEYE Name: 1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-N-phenyl-1,3,2$l^{5}-diazaphosphinan-2-amine
IUPAC Name: 1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-N-phenyl-1,3,2$l^{5}-diazaphosphinan-2-amine
SYSTEMATIC NAME: 1,3-bis[(4-methoxyphenyl)methyl]-2-oxidanylidene-N-phenyl-1,3,2$l^{5}-diazaphosphinan-2-amine
MOLECULAR FORMULA: C25H30N3O3P
MOLECULAR WEIGHT: 451.497761
SMILES: COC1=CC=C(C=C1)CN2CCCN(P2(=O)NC3=CC=CC=C3)CC4=CC=C(C=C4)OC
Structure:
CAS RN: 2859-98-5
CAS Name: 4-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
OPENEYE Name: 4-[2-(3,4,5-trimethoxyphenyl)vinyl]quinoline
IUPAC Name: 4-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
SYSTEMATIC NAME: 4-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
MOLECULAR FORMULA: C20H19NO3
MOLECULAR WEIGHT: 321.36976
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC2=CC=NC3=CC=CC=C23
Structure:
CAS RN: 2859-52-1
CAS Name: 4-[2-(2,5-dimethoxyphenyl)ethenyl]quinoline
OPENEYE Name: 4-[2-(2,5-dimethoxyphenyl)vinyl]quinoline
IUPAC Name: 4-[2-(2,5-dimethoxyphenyl)ethenyl]quinoline
SYSTEMATIC NAME: 4-[2-(2,5-dimethoxyphenyl)ethenyl]quinoline
MOLECULAR FORMULA: C19H17NO2
MOLECULAR WEIGHT: 291.34378
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=NC3=CC=CC=C23
Structure:
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