CAS RN: 32943-25-2
CAS Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
OPENEYE Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
SYSTEMATIC NAME: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
MOLECULAR FORMULA: C19H32O3
MOLECULAR WEIGHT: 308.45558
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)O)C)O
Structure:
CAS RN: 4380-68-1
CAS Name: (3aR,3bS,5aR,6S,8bR)-6-acetyl-3a,5a-dimethyl-3b,4,5,6,7,8b,9,10-octahydro-3H-indeno[5,4-e]inden-2-one
OPENEYE Name: (3aR,3bS,5aR,6S,8bR)-6-acetyl-3a,5a-dimethyl-3b,4,5,6,7,8b,9,10-octahydro-3H-indeno[5,4-e]inden-2-one
IUPAC Name: (3aR,3bS,5aR,6S,8bR)-6-acetyl-3a,5a-dimethyl-3b,4,5,6,7,8b,9,10-octahydro-3H-indeno[5,4-e]inden-2-one
SYSTEMATIC NAME: (3aR,3bS,5aR,6S,8bR)-6-ethanoyl-3a,5a-dimethyl-3b,4,5,6,7,8b,9,10-octahydro-3H-indeno[5,4-e]inden-2-one
MOLECULAR FORMULA: C20H26O2
MOLECULAR WEIGHT: 298.41924
SMILES: CC(=O)[C@H]1CC=C2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C
Structure:
CAS RN: 91184-34-8
CAS Name: 2-amino-5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4,7-dione
OPENEYE Name: 2-amino-5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4,7-dione
IUPAC Name: 2-amino-5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4,7-dione
SYSTEMATIC NAME: 2-azanyl-5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4,7-dione
MOLECULAR FORMULA: C6H6N4O2
MOLECULAR WEIGHT: 166.13744
SMILES: C1C2=C(C(=O)N1)NC(=NC2=O)N
Structure:
CAS RN: 19068-59-8
CAS Name: 5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4,7-trione
OPENEYE Name: 5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4,7-trione
IUPAC Name: 5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4,7-trione
SYSTEMATIC NAME: 5,6-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4,7-trione
MOLECULAR FORMULA: C6H5N3O3
MOLECULAR WEIGHT: 167.1222
SMILES: C1C2=C(C(=O)N1)NC(=O)NC2=O
Structure:
CAS RN: 2140-26-3
CAS Name: 3,4-dihydroxy-5-(5-nitro-2,4-dioxo-1-pyrimidinyl)-2-oxolanecarboxylic acid
OPENEYE Name: 3,4-dihydroxy-5-(5-nitro-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-carboxylic acid
IUPAC Name: 3,4-dihydroxy-5-(5-nitro-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
SYSTEMATIC NAME: 5-[5-nitro-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolane-2-carboxylic acid
MOLECULAR FORMULA: C9H9N3O9
MOLECULAR WEIGHT: 303.18246
SMILES: C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(=O)O)O)O)[N+](=O)[O-]
Structure:
CAS RN: 94628-61-2
CAS Name: 4-(4-ethylphenyl)azobenzoic acid
OPENEYE Name: 4-(4-ethylphenyl)azobenzoic acid
IUPAC Name: 4-[(4-ethylphenyl)diazenyl]benzoic acid
SYSTEMATIC NAME: 4-[(4-ethylphenyl)diazenyl]benzoic acid
MOLECULAR FORMULA: C15H14N2O2
MOLECULAR WEIGHT: 254.28386
SMILES: CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 939-06-0
CAS Name: 2-[4-(4-ethylphenyl)azophenyl]acetic acid
OPENEYE Name: 2-[4-(4-ethylphenyl)azophenyl]acetic acid
IUPAC Name: 2-[4-[(4-ethylphenyl)diazenyl]phenyl]acetic acid
SYSTEMATIC NAME: 2-[4-[(4-ethylphenyl)diazenyl]phenyl]ethanoic acid
MOLECULAR FORMULA: C16H16N2O2
MOLECULAR WEIGHT: 268.31044
SMILES: CCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)CC(=O)O
Structure:
CAS RN: 41193-14-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H26N2O2
MOLECULAR WEIGHT: 422.51824
SMILES: C1C2=C(C3=CC=CC=C3C4=C2CN(CO4)CC5=CC=CC=C5)OCN1CC6=CC=CC=C6
Structure:
CAS RN: 41419-55-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H26N2O2
MOLECULAR WEIGHT: 422.51824
SMILES: C1C2=C(C3=CC=CC=C3C4=C2CN(CO4)CC5=CC=CC=C5)OCN1CC6=CC=CC=C6
Structure:
CAS RN: 41193-15-1
CAS Name: 2,8-bis(phenylmethyl)-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
OPENEYE Name: 2,8-dibenzyl-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
IUPAC Name: 2,8-dibenzyl-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
SYSTEMATIC NAME: 2,8-bis(phenylmethyl)-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine
MOLECULAR FORMULA: C28H26N2O2
MOLECULAR WEIGHT: 422.51824
SMILES: C1C2=C(C3=C(C=C2)C4=C(CN(CO4)CC5=CC=CC=C5)C=C3)OCN1CC6=CC=CC=C6
Structure:
CAS RN: 4931-16-2
CAS Name: 2-ethyl-[1,2,4]triazolo[1,5-a]pyridine
OPENEYE Name: 2-ethyl-[1,2,4]triazolo[1,5-a]pyridine
IUPAC Name: 2-ethyl-[1,2,4]triazolo[1,5-a]pyridine
SYSTEMATIC NAME: 2-ethyl-[1,2,4]triazolo[1,5-a]pyridine
MOLECULAR FORMULA: C8H9N3
MOLECULAR WEIGHT: 147.17716
SMILES: CCC1=NN2C=CC=CC2=N1
Structure:
CAS RN: 4919-15-7
CAS Name: 3,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyridine
OPENEYE Name: 3,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyridine
IUPAC Name: 3,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyridine
SYSTEMATIC NAME: 3,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyridine
MOLECULAR FORMULA: C9H11N3
MOLECULAR WEIGHT: 161.20374
SMILES: CC1=CC2=NN=C(N2C(=C1)C)C
Structure:
CAS RN: 3176-51-0
CAS Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
OPENEYE Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
IUPAC Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SYSTEMATIC NAME: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
MOLECULAR FORMULA: C4H5N5S
MOLECULAR WEIGHT: 155.181
SMILES: CC1=NN=C2N1N=C(S2)N
Structure:
CAS RN: 3673-79-8
CAS Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
OPENEYE Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
IUPAC Name: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SYSTEMATIC NAME: 3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
MOLECULAR FORMULA: C4H5N5S
MOLECULAR WEIGHT: 155.181
SMILES: CC1=NN=C2N1N=C(S2)N
Structure:
CAS RN: 28998-47-2
CAS Name: [1,2,4]triazolo[3,4-b][1,3]benzothiazole
OPENEYE Name: [1,2,4]triazolo[3,4-b][1,3]benzothiazole
IUPAC Name: [1,2,4]triazolo[3,4-b][1,3]benzothiazole
SYSTEMATIC NAME: [1,2,4]triazolo[3,4-b][1,3]benzothiazole
MOLECULAR FORMULA: C8H5N3S
MOLECULAR WEIGHT: 175.2104
SMILES: C1=CC=C2C(=C1)N3C=NN=C3S2
Structure:
CAS RN: 64679-65-8
CAS Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetic acid
OPENEYE Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
IUPAC Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SYSTEMATIC NAME: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoic acid
MOLECULAR FORMULA: C5H7N3O2S
MOLECULAR WEIGHT: 173.19298
SMILES: CC1=NC(=NN1)SCC(=O)O
Structure:
CAS RN: 6520-77-0
CAS Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetic acid
OPENEYE Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
IUPAC Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SYSTEMATIC NAME: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoic acid
MOLECULAR FORMULA: C5H7N3O2S
MOLECULAR WEIGHT: 173.19298
SMILES: CC1=NC(=NN1)SCC(=O)O
Structure:
CAS RN: 3176-50-9
CAS Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
OPENEYE Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
IUPAC Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SYSTEMATIC NAME: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
MOLECULAR FORMULA: C3H3N5S
MOLECULAR WEIGHT: 141.15442
SMILES: C1=NN=C2N1N=C(S2)N
Structure:
CAS RN: 36735-48-5
CAS Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
OPENEYE Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
IUPAC Name: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SYSTEMATIC NAME: [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
MOLECULAR FORMULA: C3H3N5S
MOLECULAR WEIGHT: 141.15442
SMILES: C1=NN=C2N1N=C(S2)N
Structure:
CAS RN: 4542-70-5
CAS Name: 4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-ylmethanol
OPENEYE Name: 4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-ylmethanol
IUPAC Name: 4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-ylmethanol
SYSTEMATIC NAME: 4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-ylmethanol
MOLECULAR FORMULA: C13H18O2
MOLECULAR WEIGHT: 206.28082
SMILES: C1C=CCC2C1C3CC=CCC3(O2)CO
Structure:
CAS RN: 72903-27-6
CAS Name: cyclohexane-1,4-dicarboxylic acid diethyl ester
OPENEYE Name: diethyl cyclohexane-1,4-dicarboxylate
IUPAC Name: diethyl cyclohexane-1,4-dicarboxylate
SYSTEMATIC NAME: diethyl cyclohexane-1,4-dicarboxylate
MOLECULAR FORMULA: C12H20O4
MOLECULAR WEIGHT: 228.2848
SMILES: CCOC(=O)C1CCC(CC1)C(=O)OCC
Structure:
CAS RN: 25381-21-9
CAS Name: 2,5-dihydroxy-N-phenylbenzenesulfonamide
OPENEYE Name: 2,5-dihydroxy-N-phenyl-benzenesulfonamide
IUPAC Name: 2,5-dihydroxy-N-phenylbenzenesulfonamide
SYSTEMATIC NAME: 2,5-bis(oxidanyl)-N-phenyl-benzenesulfonamide
MOLECULAR FORMULA: C12H11NO4S
MOLECULAR WEIGHT: 265.28504
SMILES: C1=CC=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)O)O
Structure:
CAS RN: 50690-12-5
CAS Name: 2-chloro-1-(2,4,6-trimethylphenyl)ethanone
OPENEYE Name: 2-chloro-1-(2,4,6-trimethylphenyl)ethanone
IUPAC Name: 2-chloro-1-(2,4,6-trimethylphenyl)ethanone
SYSTEMATIC NAME: 2-chloranyl-1-(2,4,6-trimethylphenyl)ethanone
MOLECULAR FORMULA: C11H13ClO
MOLECULAR WEIGHT: 196.67332
SMILES: CC1=CC(=C(C(=C1)C)C(=O)CCl)C
Structure:
CAS RN: 25658-36-0
CAS Name: pyridine-2,4-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl pyridine-2,4-dicarboxylate
IUPAC Name: dimethyl pyridine-2,4-dicarboxylate
SYSTEMATIC NAME: dimethyl pyridine-2,4-dicarboxylate
MOLECULAR FORMULA: C9H9NO4
MOLECULAR WEIGHT: 195.17206
SMILES: COC(=O)C1=CC(=NC=C1)C(=O)OC
Structure:
CAS RN: 1192-07-0
CAS Name: 4-iodo-1-[(4-iodo-2-nitrophenyl)methyl]-2-nitrobenzene
OPENEYE Name: 4-iodo-1-[(4-iodo-2-nitro-phenyl)methyl]-2-nitro-benzene
IUPAC Name: 4-iodo-1-[(4-iodo-2-nitrophenyl)methyl]-2-nitrobenzene
SYSTEMATIC NAME: 4-iodanyl-1-[(4-iodanyl-2-nitro-phenyl)methyl]-2-nitro-benzene
MOLECULAR FORMULA: C13H8I2N2O4
MOLECULAR WEIGHT: 510.02256
SMILES: C1=CC(=C(C=C1I)[N+](=O)[O-])CC2=C(C=C(C=C2)I)[N+](=O)[O-]
Structure:
CAS RN: 84583-91-5
CAS Name: 1-chloro-9,10-diphenylanthracene-9,10-diol
OPENEYE Name: 1-chloro-9,10-diphenyl-anthracene-9,10-diol
IUPAC Name: 1-chloro-9,10-diphenylanthracene-9,10-diol
SYSTEMATIC NAME: 1-chloranyl-9,10-diphenyl-anthracene-9,10-diol
MOLECULAR FORMULA: C26H19ClO2
MOLECULAR WEIGHT: 398.88086
SMILES: C1=CC=C(C=C1)C2(C3=C(C(=CC=C3)Cl)C(C4=CC=CC=C42)(C5=CC=CC=C5)O)O
Structure:
CAS RN: 13922-41-3
CAS Name: 1-naphthalenylboronic acid
OPENEYE Name: 1-naphthylboronic acid
IUPAC Name: naphthalen-1-ylboronic acid
SYSTEMATIC NAME: naphthalen-1-ylboronic acid
MOLECULAR FORMULA: C10H9BO2
MOLECULAR WEIGHT: 171.98826
SMILES: B(C1=CC=CC2=CC=CC=C12)(O)O
Structure:
CAS RN: 400629-06-3
CAS Name: 2-(3-oxo-1,3-diphenylpropyl)-1-cyclopentanone
OPENEYE Name: 2-(3-oxo-1,3-diphenyl-propyl)cyclopentanone
IUPAC Name: 2-(3-oxo-1,3-diphenylpropyl)cyclopentan-1-one
SYSTEMATIC NAME: 2-(3-oxidanylidene-1,3-diphenyl-propyl)cyclopentan-1-one
MOLECULAR FORMULA: C20H20O2
MOLECULAR WEIGHT: 292.3716
SMILES: C1CC(C(=O)C1)C(CC(=O)C2=CC=CC=C2)C3=CC=CC=C3
Structure:
CAS RN: 5411-71-2
CAS Name: (2-methoxy-1-phenylethyl)benzene
OPENEYE Name: (2-methoxy-1-phenyl-ethyl)benzene
IUPAC Name: (2-methoxy-1-phenylethyl)benzene
SYSTEMATIC NAME: (2-methoxy-1-phenyl-ethyl)benzene
MOLECULAR FORMULA: C15H16O
MOLECULAR WEIGHT: 212.28694
SMILES: COCC(C1=CC=CC=C1)C2=CC=CC=C2
Structure:
CAS RN: 15658-60-3
CAS Name: pyridine-2,6-dicarboxylic acid diethyl ester
OPENEYE Name: diethyl pyridine-2,6-dicarboxylate
IUPAC Name: diethyl pyridine-2,6-dicarboxylate
SYSTEMATIC NAME: diethyl pyridine-2,6-dicarboxylate
MOLECULAR FORMULA: C11H13NO4
MOLECULAR WEIGHT: 223.22522
SMILES: CCOC(=O)C1=NC(=CC=C1)C(=O)OCC
Structure:
CAS RN: 5411-80-3
CAS Name: 2-(4-methoxyphenyl)imino-1,2-diphenylethanone
OPENEYE Name: 2-(4-methoxyphenyl)imino-1,2-diphenyl-ethanone
IUPAC Name: 2-(4-methoxyphenyl)imino-1,2-diphenylethanone
SYSTEMATIC NAME: 2-(4-methoxyphenyl)imino-1,2-diphenyl-ethanone
MOLECULAR FORMULA: C21H17NO2
MOLECULAR WEIGHT: 315.36518
SMILES: COC1=CC=C(C=C1)N=C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Structure:
CAS RN: 52301-88-9
CAS Name: 1-(1,3-dioxo-2-isoindolyl)-1-cyclopentanecarboxylic acid
OPENEYE Name: 1-(1,3-dioxoisoindolin-2-yl)cyclopentanecarboxylic acid
IUPAC Name: 1-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
SYSTEMATIC NAME: 1-[1,3-bis(oxidanylidene)isoindol-2-yl]cyclopentane-1-carboxylic acid
MOLECULAR FORMULA: C14H13NO4
MOLECULAR WEIGHT: 259.25732
SMILES: C1CCC(C1)(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O
Structure:
CAS RN: 6665-81-2
CAS Name: (4-methylphenyl)-[4-[(4-methylphenyl)-oxomethyl]phenyl]methanone
OPENEYE Name: [4-(4-methylbenzoyl)phenyl]-(p-tolyl)methanone
IUPAC Name: [4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
SYSTEMATIC NAME: (4-methylphenyl)-[4-(4-methylphenyl)carbonylphenyl]methanone
MOLECULAR FORMULA: C22H18O2
MOLECULAR WEIGHT: 314.37712
SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C
Structure:
CAS RN: 15223-99-1
CAS Name: benzoic acid [5-[6-benzoylimino-3-(phenylmethyl)-7-purinyl]-3,4-dibenzoyloxy-2-oxolanyl]methyl ester
OPENEYE Name: [5-(6-benzoylimino-3-benzyl-purin-7-yl)-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl benzoate
IUPAC Name: [5-(6-benzoylimino-3-benzylpurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SYSTEMATIC NAME: [5-[6-(phenylcarbonylimino)-3-(phenylmethyl)purin-7-yl]-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate
MOLECULAR FORMULA: C45H35N5O8
MOLECULAR WEIGHT: 773.7881
SMILES: C1=CC=C(C=C1)CN2C=NC(=NC(=O)C3=CC=CC=C3)C4=C2N=CN4C5C(C(C(O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
Structure:
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