Tuesday, June 26, 2012

All Chemical Compounds Information




Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H11N3OS
MOLECULAR WEIGHT: 269.32164
SMILES: C1CN=C2C=CC=CC2=C3C1=C4N(C=N3)C(=CS4)O
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Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H18N4O3
MOLECULAR WEIGHT: 350.37122
SMILES: CC(=O)C1=C([N+]2=C(N1C)C3=C(C4=CC=CC=C4N(CC3)C(=O)C)N=C2)[O-]
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Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H19N4O3+
MOLECULAR WEIGHT: 351.37916
SMILES: CC(=O)C1=C([N+]2=C(N1C)C3=C(C4=CC=CC=C4N(CC3)C(=O)C)N=C2)O
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Product OPENEYE NAME: 1,3-dimethyl-2-oxo-purine-6-thiolate
CAS Name: 1,3-dimethyl-2-oxo-6-purinethiolate
IUPAC NAME: 1,3-dimethyl-2-oxopurine-6-thiolate
SYSTEMATIC NAME: 1,3-dimethyl-2-oxidanylidene-purine-6-thiolate
MOLECULAR FORMULA: C7H7N4OS-
MOLECULAR WEIGHT: 195.22168
SMILES: CN1C(=C2C(=NC=N2)N(C1=O)C)[S-]
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Product OPENEYE NAME: 1,3-dimethyl-6-methylsulfanyl-purin-2-one
CAS Name: 1,3-dimethyl-6-(methylthio)-2-purinone
IUPAC NAME: 1,3-dimethyl-6-methylsulfanylpurin-2-one
SYSTEMATIC NAME: 1,3-dimethyl-6-methylsulfanyl-purin-2-one
MOLECULAR FORMULA: C8H10N4OS
MOLECULAR WEIGHT: 210.2562
SMILES: CN1C(=C2C(=NC=N2)N(C1=O)C)SC
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Product OPENEYE NAME: ethyl 2-(1,3-dimethyl-2-oxo-purin-6-yl)sulfanylacetate
CAS Name: 2-[(1,3-dimethyl-2-oxo-6-purinyl)thio]acetic acid ethyl ester
IUPAC NAME: ethyl 2-(1,3-dimethyl-2-oxopurin-6-yl)sulfanylacetate
SYSTEMATIC NAME: ethyl 2-(1,3-dimethyl-2-oxidanylidene-purin-6-yl)sulfanylethanoate
MOLECULAR FORMULA: C11H14N4O3S
MOLECULAR WEIGHT: 282.31886
SMILES: CCOC(=O)CSC1=C2C(=NC=N2)N(C(=O)N1C)C
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Product OPENEYE NAME: ethyl 2-(1,3-dimethyl-2-oxo-6-thioxo-purin-7-yl)acetate
CAS Name: 2-(1,3-dimethyl-2-oxo-6-sulfanylidene-7-purinyl)acetic acid ethyl ester
IUPAC NAME: ethyl 2-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)acetate
SYSTEMATIC NAME: ethyl 2-(1,3-dimethyl-2-oxidanylidene-6-sulfanylidene-purin-7-yl)ethanoate
MOLECULAR FORMULA: C11H14N4O3S
MOLECULAR WEIGHT: 282.31886
SMILES: CCOC(=O)CN1C=NC2=C1C(=S)N(C(=O)N2C)C
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Product OPENEYE NAME: (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
CAS Name: (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
IUPAC NAME: (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SYSTEMATIC NAME: (3R,4R)-1-oxidanylidene-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
MOLECULAR FORMULA: C16H13NO3
MOLECULAR WEIGHT: 267.27932
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](C3=CC=CC=C3C(=O)N2)C(=O)O
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Product OPENEYE NAME: (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CAS Name: (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
IUPAC NAME: (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SYSTEMATIC NAME: (3R,4R)-2-ethyl-1-oxidanylidene-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
MOLECULAR FORMULA: C18H17NO3
MOLECULAR WEIGHT: 295.33248
SMILES: CCN1[C@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)O)C3=CC=CC=C3
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Product OPENEYE NAME: (3R,4R)-1-oxo-3-phenyl-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CAS Name: (3R,4R)-1-oxo-3-phenyl-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
IUPAC NAME: (3R,4R)-1-oxo-3-phenyl-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SYSTEMATIC NAME: (3R,4R)-1-oxidanylidene-3-phenyl-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
MOLECULAR FORMULA: C19H19NO3
MOLECULAR WEIGHT: 309.35906
SMILES: CCCN1[C@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)O)C3=CC=CC=C3
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Product OPENEYE NAME: 2-ethyl-3,3-dimethyl-1-oxo-4H-isoquinoline-4-carboxylic acid
CAS Name: 2-ethyl-3,3-dimethyl-1-oxo-4H-isoquinoline-4-carboxylic acid
IUPAC NAME: 2-ethyl-3,3-dimethyl-1-oxo-4H-isoquinoline-4-carboxylic acid
SYSTEMATIC NAME: 2-ethyl-3,3-dimethyl-1-oxidanylidene-4H-isoquinoline-4-carboxylic acid
MOLECULAR FORMULA: C14H17NO3
MOLECULAR WEIGHT: 247.28968
SMILES: CCN1C(=O)C2=CC=CC=C2C(C1(C)C)C(=O)O
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Product OPENEYE NAME: 2-ethyl-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
CAS Name: 2-ethyl-1-oxo-4-spiro[4H-isoquinoline-3,1'-cyclohexane]carboxylic acid
IUPAC NAME: 2-ethyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
SYSTEMATIC NAME: 2-ethyl-1-oxidanylidene-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
MOLECULAR FORMULA: C17H21NO3
MOLECULAR WEIGHT: 287.35354
SMILES: CCN1C(=O)C2=CC=CC=C2C(C13CCCCC3)C(=O)O
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Product OPENEYE NAME: methyl (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylate
CAS Name: (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylic acid methyl ester
IUPAC NAME: methyl (3R,4R)-1-oxo-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylate
SYSTEMATIC NAME: methyl (3R,4R)-1-oxidanylidene-3-phenyl-3,4-dihydro-2H-isoquinoline-4-carboxylate
MOLECULAR FORMULA: C17H15NO3
MOLECULAR WEIGHT: 281.3059
SMILES: COC(=O)[C@H]1[C@@H](NC(=O)C2=CC=CC=C12)C3=CC=CC=C3
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Product OPENEYE NAME: methyl (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CAS Name: (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid methyl ester
IUPAC NAME: methyl (3R,4R)-2-ethyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SYSTEMATIC NAME: methyl (3R,4R)-2-ethyl-1-oxidanylidene-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
MOLECULAR FORMULA: C19H19NO3
MOLECULAR WEIGHT: 309.35906
SMILES: CCN1[C@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)OC)C3=CC=CC=C3
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