CAS RN: 601-34-3
CAS Name: hexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SYSTEMATIC NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
MOLECULAR FORMULA: C43H76O2
MOLECULAR WEIGHT: 625.06234
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Structure:
CAS RN: 6941-34-0
CAS Name: 3-amino-4-butan-2-yl-4H-isoxazol-5-one
OPENEYE Name: 3-amino-4-sec-butyl-4H-isoxazol-5-one
IUPAC Name: 3-amino-4-butan-2-yl-4H-1,2-oxazol-5-one
SYSTEMATIC NAME: 3-azanyl-4-butan-2-yl-4H-1,2-oxazol-5-one
MOLECULAR FORMULA: C7H12N2O2
MOLECULAR WEIGHT: 156.18238
SMILES: CCC(C)C1C(=NOC1=O)N
Structure:
CAS RN: 65257-68-3
CAS Name: 6-pyrido[2,3-b]pyrazinamine
OPENEYE Name: pyrido[2,3-b]pyrazin-6-amine
IUPAC Name: pyrido[2,3-b]pyrazin-6-amine
SYSTEMATIC NAME: pyrido[2,3-b]pyrazin-6-amine
MOLECULAR FORMULA: C7H6N4
MOLECULAR WEIGHT: 146.14934
SMILES: C1=CC(=NC2=NC=CN=C21)N
Structure:
CAS RN: 5383-82-4
CAS Name: 4-(1,3-dioxo-2-isoindolyl)benzoic acid
OPENEYE Name: 4-(1,3-dioxoisoindolin-2-yl)benzoic acid
IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)benzoic acid
SYSTEMATIC NAME: 4-[1,3-bis(oxidanylidene)isoindol-2-yl]benzoic acid
MOLECULAR FORMULA: C15H9NO4
MOLECULAR WEIGHT: 267.23626
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O
Structure:
CAS RN: 6941-31-7
CAS Name: 2-butyl-1H-pyridazine-3,6-dione
OPENEYE Name: 2-butyl-1H-pyridazine-3,6-dione
IUPAC Name: 2-butyl-1H-pyridazine-3,6-dione
SYSTEMATIC NAME: 2-butyl-1H-pyridazine-3,6-dione
MOLECULAR FORMULA: C8H12N2O2
MOLECULAR WEIGHT: 168.19308
SMILES: CCCCN1C(=O)C=CC(=O)N1
Structure:
CAS RN: 82277-78-9
CAS Name: (4aS,4bR,6R,10aR,10bS,12aS)-6-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f][1]benzopyran-2,8-dione
OPENEYE Name: (4aS,4bR,6R,10aR,10bS,12aS)-6-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
IUPAC Name: (4aS,4bR,6R,10aR,10bS,12aS)-6-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
SYSTEMATIC NAME: (4aS,4bR,6R,10aR,10bS,12aS)-10a,12a-dimethyl-6-oxidanyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
MOLECULAR FORMULA: C19H26O4
MOLECULAR WEIGHT: 318.40734
SMILES: C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O
Structure:
CAS RN: 82273-25-4
CAS Name: (5R,8R,9R,10S,13S,14S,17S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
OPENEYE Name: (5R,8R,9R,10S,13S,14S,17S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione
IUPAC Name: (5R,8R,9R,10S,13S,14S,17S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SYSTEMATIC NAME: (5R,8R,9R,10S,13S,14S,17S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]24CCC(=O)O4)CC[C@H]5[C@@H]3CCC(=O)C5
Structure:
CAS RN: 39877-86-6
CAS Name: 2-(4-phenyldiazenylphenyl)acetic acid
OPENEYE Name: 2-(4-phenylazophenyl)acetic acid
IUPAC Name: 2-(4-phenyldiazenylphenyl)acetic acid
SYSTEMATIC NAME: 2-(4-phenyldiazenylphenyl)ethanoic acid
MOLECULAR FORMULA: C14H12N2O2
MOLECULAR WEIGHT: 240.25728
SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)CC(=O)O
Structure:
CAS RN: 962-39-0
CAS Name: 2-[4-(4-methylphenyl)azophenyl]acetic acid
OPENEYE Name: 2-[4-(p-tolylazo)phenyl]acetic acid
IUPAC Name: 2-[4-[(4-methylphenyl)diazenyl]phenyl]acetic acid
SYSTEMATIC NAME: 2-[4-[(4-methylphenyl)diazenyl]phenyl]ethanoic acid
MOLECULAR FORMULA: C15H14N2O2
MOLECULAR WEIGHT: 254.28386
SMILES: CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)CC(=O)O
Structure:
CAS RN: 5382-44-5
CAS Name: 2-quinolinecarbohydrazide
OPENEYE Name: quinoline-2-carbohydrazide
IUPAC Name: quinoline-2-carbohydrazide
SYSTEMATIC NAME: quinoline-2-carbohydrazide
MOLECULAR FORMULA: C10H9N3O
MOLECULAR WEIGHT: 187.19796
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)NN
Structure:
CAS RN: 93014-76-7
CAS Name: 9-cyclopentyl-6-(2-pyridinylmethylthio)-2-purinamine
OPENEYE Name: 9-cyclopentyl-6-(2-pyridylmethylsulfanyl)purin-2-amine
IUPAC Name: 9-cyclopentyl-6-(pyridin-2-ylmethylsulfanyl)purin-2-amine
SYSTEMATIC NAME: 9-cyclopentyl-6-(pyridin-2-ylmethylsulfanyl)purin-2-amine
MOLECULAR FORMULA: C16H18N6S
MOLECULAR WEIGHT: 326.41932
SMILES: C1CCC(C1)N2C=NC3=C2N=C(N=C3SCC4=CC=CC=N4)N
Structure:
CAS RN: 1182-31-6
CAS Name: 3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)-2-propenenitrile; 2-hydroxypropane-1,2,3-tricarboxylic acid
OPENEYE Name: citric acid; 3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
IUPAC Name: 3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile; 2-hydroxypropane-1,2,3-tricarboxylic acid
SYSTEMATIC NAME: 3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile; 2-oxidanylpropane-1,2,3-tricarboxylic acid
MOLECULAR FORMULA: C28H34N2O9
MOLECULAR WEIGHT: 542.57756
SMILES: CCN(CC)CCOC1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Structure:
CAS RN: 1174-06-7
CAS Name: 2-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]-2-propenenitrile
OPENEYE Name: 2-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
IUPAC Name: 2-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SYSTEMATIC NAME: 2-[4-[2-(diethylamino)ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
MOLECULAR FORMULA: C22H23F3N2O
MOLECULAR WEIGHT: 388.42603
SMILES: CCN(CC)CCOC1=CC=C(C=C1)C(=CC2=CC=C(C=C2)C(F)(F)F)C#N
Structure:
CAS RN: 98205-62-0
CAS Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthr
OPENEYE Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthr
IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[4-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthr
SYSTEMATIC NAME: (8R,9S,10R,13S,14S,17S)-13-methyl-17-[4-[(8R,9S,10R,13S,14S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta
MOLECULAR FORMULA: C40H50O4
MOLECULAR WEIGHT: 594.8226
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC#C[C@@]4(CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@H]67)C)O)O)CCC8=CC(=O)CC[C@H]38
Structure:
CAS RN: 98201-93-5
CAS Name: (4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f][1]benzopyran-8-one
OPENEYE Name: (4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-8-one
IUPAC Name: (4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-8-one
SYSTEMATIC NAME: (4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-8-one
MOLECULAR FORMULA: C19H30O2
MOLECULAR WEIGHT: 290.4403
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCCO4)C
Structure:
CAS RN: 926-28-3
CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid
OPENEYE Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid
IUPAC Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid
SYSTEMATIC NAME: 6-nitro-1,3-benzodioxole-5-carboxylic acid
MOLECULAR FORMULA: C8H5NO6
MOLECULAR WEIGHT: 211.1284
SMILES: C1OC2=C(O1)C=C(C(=C2)C(=O)O)[N+](=O)[O-]
Structure:
CAS RN: 6461-76-3
CAS Name: benzene-1,2-disulfonyl chloride
OPENEYE Name: benzene-1,2-disulfonyl chloride
IUPAC Name: benzene-1,2-disulfonyl chloride
SYSTEMATIC NAME: benzene-1,2-disulfonyl chloride
MOLECULAR FORMULA: C6H4Cl2O4S2
MOLECULAR WEIGHT: 275.12956
SMILES: C1=CC=C(C(=C1)S(=O)(=O)Cl)S(=O)(=O)Cl
Structure:
CAS RN: 41287-23-4
CAS Name: 2-(N-methylanilino)acetonitrile
OPENEYE Name: 2-(N-methylanilino)acetonitrile
IUPAC Name: 2-(N-methylanilino)acetonitrile
SYSTEMATIC NAME: 2-[methyl(phenyl)amino]ethanenitrile
MOLECULAR FORMULA: C9H10N2
MOLECULAR WEIGHT: 146.1891
SMILES: CN(CC#N)C1=CC=CC=C1
Structure:
CAS RN: 4550-60-1
CAS Name: 1-(1H-1,2,4-triazol-5-yl)pyrrole-2,5-dione
OPENEYE Name: 1-(1H-1,2,4-triazol-5-yl)pyrrole-2,5-dione
IUPAC Name: 1-(1H-1,2,4-triazol-5-yl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-(1H-1,2,4-triazol-5-yl)pyrrole-2,5-dione
MOLECULAR FORMULA: C6H4N4O2
MOLECULAR WEIGHT: 164.12156
SMILES: C1=CC(=O)N(C1=O)C2=NC=NN2
Structure:
CAS RN: 3968-40-9
CAS Name: N-(phenylmethyl)-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
OPENEYE Name: N-benzyl-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
IUPAC Name: N-benzyl-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
SYSTEMATIC NAME: N-(phenylmethyl)-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
MOLECULAR FORMULA: C11H9N5S
MOLECULAR WEIGHT: 243.28766
SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=NSN=C32
Structure:
CAS RN: 7335-63-9
CAS Name: 3-methoxy-3-phenyl-1-isobenzofuranone
OPENEYE Name: 3-methoxy-3-phenyl-isobenzofuran-1-one
IUPAC Name: 3-methoxy-3-phenyl-2-benzofuran-1-one
SYSTEMATIC NAME: 3-methoxy-3-phenyl-2-benzofuran-1-one
MOLECULAR FORMULA: C15H12O3
MOLECULAR WEIGHT: 240.25398
SMILES: COC1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3
Structure:
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