CAS RN: 3470-46-0
CAS Name: 5-oxo-7,8-dihydro-6H-naphthalene-2-carboxylic acid
OPENEYE Name: 1-oxotetralin-6-carboxylic acid
IUPAC Name: 5-oxo-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SYSTEMATIC NAME: 5-oxidanylidene-7,8-dihydro-6H-naphthalene-2-carboxylic acid
MOLECULAR FORMULA: C11H10O3
MOLECULAR WEIGHT: 190.1953
SMILES: C1CC2=C(C=CC(=C2)C(=O)O)C(=O)C1
Structure:
CAS RN: 56882-41-8
CAS Name: 5-(4-fluorophenyl)-3,6-dihydro-2H-imidazo[2,1-a]isoquinolin-5-ol
OPENEYE Name: 5-(4-fluorophenyl)-3,6-dihydro-2H-imidazo[2,1-a]isoquinolin-5-ol
IUPAC Name: 5-(4-fluorophenyl)-3,6-dihydro-2H-imidazo[2,1-a]isoquinolin-5-ol
SYSTEMATIC NAME: 5-(4-fluorophenyl)-3,6-dihydro-2H-imidazo[2,1-a]isoquinolin-5-ol
MOLECULAR FORMULA: C17H15FN2O
MOLECULAR WEIGHT: 282.312203
SMILES: C1CN2C(=N1)C3=CC=CC=C3CC2(C4=CC=C(C=C4)F)O
Structure:
CAS RN: 6540-78-9
CAS Name: 10H-acridine-9-thione
OPENEYE Name: 10H-acridine-9-thione
IUPAC Name: 10H-acridine-9-thione
SYSTEMATIC NAME: 10H-acridine-9-thione
MOLECULAR FORMULA: C13H9NS
MOLECULAR WEIGHT: 211.28226
SMILES: C1=CC=C2C(=C1)C(=S)C3=CC=CC=C3N2
Structure:
CAS RN: 145-42-6
CAS Name: sodium 2-[[1-oxo-4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonate
OPENEYE Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
IUPAC Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
SYSTEMATIC NAME: sodium 2-[4-[(3R,7R,12S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
MOLECULAR FORMULA: C26H44NNaO7S
MOLECULAR WEIGHT: 537.68483
SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C.[Na+]
Structure:
CAS RN: 130860-43-4
CAS Name: sodium 2-[[1-oxo-4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonate
OPENEYE Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
IUPAC Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
SYSTEMATIC NAME: sodium 2-[4-[(3R,7R,12S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
MOLECULAR FORMULA: C26H44NNaO7S
MOLECULAR WEIGHT: 537.68483
SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C.[Na+]
Structure:
CAS RN: 69258-29-3
CAS Name: sodium 2-[[1-oxo-4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonate
OPENEYE Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
IUPAC Name: sodium 2-[4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
SYSTEMATIC NAME: sodium 2-[4-[(3R,7R,12S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
MOLECULAR FORMULA: C26H44NNaO7S
MOLECULAR WEIGHT: 537.68483
SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C.[Na+]
Structure:
CAS RN: 184174-80-9
CAS Name: 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
OPENEYE Name: methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
IUPAC Name: methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SYSTEMATIC NAME: methyl 2-azanyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
MOLECULAR FORMULA: C9H11NO2S
MOLECULAR WEIGHT: 197.25414
SMILES: COC(=O)C1=C(SC2=C1CCC2)N
Structure:
CAS RN: 5712-36-7
CAS Name: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
OPENEYE Name: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
IUPAC Name: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SYSTEMATIC NAME: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxidanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
MOLECULAR FORMULA: C21H24N2O
MOLECULAR WEIGHT: 320.42806
SMILES: CCC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N
Structure:
CAS RN: 5480-19-3
CAS Name: N,N'-bis(4-methylphenyl)carbamimidothioic acid methyl ester
OPENEYE Name: 2-methyl-1,3-bis(p-tolyl)isothiourea
IUPAC Name: methyl N,N'-bis(4-methylphenyl)carbamimidothioate
SYSTEMATIC NAME: methyl N,N'-bis(4-methylphenyl)carbamimidothioate
MOLECULAR FORMULA: C16H18N2S
MOLECULAR WEIGHT: 270.39252
SMILES: CC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)C)SC
Structure:
CAS RN: 5136-16-3
CAS Name: 5-acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
OPENEYE Name: 5-acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
IUPAC Name: 5-acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SYSTEMATIC NAME: 5-ethanoyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
MOLECULAR FORMULA: C14H16N2O3
MOLECULAR WEIGHT: 260.28844
SMILES: CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)OC)C(=O)C
Structure:
CAS RN: 74682-50-1
CAS Name: 5-(heptylthio)-1H-1,2,4-triazole
OPENEYE Name: 5-heptylsulfanyl-1H-1,2,4-triazole
IUPAC Name: 5-heptylsulfanyl-1H-1,2,4-triazole
SYSTEMATIC NAME: 5-heptylsulfanyl-1H-1,2,4-triazole
MOLECULAR FORMULA: C9H17N3S
MOLECULAR WEIGHT: 199.31638
SMILES: CCCCCCCSC1=NC=NN1
Structure:
CAS RN: 74682-60-3
CAS Name: 5-(hexylthio)-1H-1,2,4-triazole
OPENEYE Name: 5-hexylsulfanyl-1H-1,2,4-triazole
IUPAC Name: 5-hexylsulfanyl-1H-1,2,4-triazole
SYSTEMATIC NAME: 5-hexylsulfanyl-1H-1,2,4-triazole
MOLECULAR FORMULA: C8H15N3S
MOLECULAR WEIGHT: 185.2898
SMILES: CCCCCCSC1=NC=NN1
Structure:
CAS RN: 5548-08-3
CAS Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
OPENEYE Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,5-dinitro-N-(p-tolyl)benzamide
IUPAC Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
SYSTEMATIC NAME: N-[1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-3,5-dinitro-benzamide
MOLECULAR FORMULA: C18H15N3O7S
MOLECULAR WEIGHT: 417.3926
SMILES: CC1=CC=C(C=C1)N(C2CS(=O)(=O)C=C2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 166410-32-8
CAS Name: N-(2-aminoethyl)carbamic acid 9H-fluoren-9-ylmethyl ester hydrochloride
OPENEYE Name: 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate hydrochloride
IUPAC Name: 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate hydrochloride
SYSTEMATIC NAME: 9H-fluoren-9-ylmethyl N-(2-azanylethyl)carbamate hydrochloride
MOLECULAR FORMULA: C17H19ClN2O2
MOLECULAR WEIGHT: 318.79796
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCN.Cl
Structure:
CAS RN: 50348-20-4
CAS Name: 2,6-diethylcyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2,6-diethyl-1,4-benzoquinone
IUPAC Name: 2,6-diethylcyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2,6-diethylcyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C10H12O2
MOLECULAR WEIGHT: 164.20108
SMILES: CCC1=CC(=O)C=C(C1=O)CC
Structure:
CAS RN: 69804-48-4
CAS Name: bis[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
OPENEYE Name: bis[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
IUPAC Name: bis[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
SYSTEMATIC NAME: bis[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
MOLECULAR FORMULA: C19H24N2O3
MOLECULAR WEIGHT: 328.40546
SMILES: CN(CCO)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)CCO
Structure:
CAS RN: 4759-64-2
CAS Name: N-[1-[2-furanyl(oxo)methyl]-4-piperidinyl]-2-phenylacetamide
OPENEYE Name: N-[1-(furan-2-carbonyl)-4-piperidyl]-2-phenyl-acetamide
IUPAC Name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-phenylacetamide
SYSTEMATIC NAME: N-[1-(furan-2-ylcarbonyl)piperidin-4-yl]-2-phenyl-ethanamide
MOLECULAR FORMULA: C18H20N2O3
MOLECULAR WEIGHT: 312.363
SMILES: C1CN(CCC1NC(=O)CC2=CC=CC=C2)C(=O)C3=CC=CO3
Structure:
CAS RN: 95639-18-2
CAS Name: 1-(4-morpholinyl)-3-phenylmethoxy-2-propanol
OPENEYE Name: 1-benzyloxy-3-morpholino-propan-2-ol
IUPAC Name: 1-morpholin-4-yl-3-phenylmethoxypropan-2-ol
SYSTEMATIC NAME: 1-morpholin-4-yl-3-phenylmethoxy-propan-2-ol
MOLECULAR FORMULA: C14H21NO3
MOLECULAR WEIGHT: 251.32144
SMILES: C1COCCN1CC(COCC2=CC=CC=C2)O
Structure:
CAS RN: 5490-86-8
CAS Name: 3-(2-chlorophenyl)-1-(3-cyclopropyl-3-oxo-1-phenylpropyl)-1-(4-methoxyphenyl)urea
OPENEYE Name: 3-(2-chlorophenyl)-1-(3-cyclopropyl-3-oxo-1-phenyl-propyl)-1-(4-methoxyphenyl)urea
IUPAC Name: 3-(2-chlorophenyl)-1-(3-cyclopropyl-3-oxo-1-phenylpropyl)-1-(4-methoxyphenyl)urea
SYSTEMATIC NAME: 3-(2-chlorophenyl)-1-(3-cyclopropyl-3-oxidanylidene-1-phenyl-propyl)-1-(4-methoxyphenyl)urea
MOLECULAR FORMULA: C26H25ClN2O3
MOLECULAR WEIGHT: 448.9413
SMILES: COC1=CC=C(C=C1)N(C(CC(=O)C2CC2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4Cl
Structure:
CAS RN: 18298-37-8
CAS Name: 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
OPENEYE Name: 2,3-dimethyl-1-phenyl-benzo[f]benzimidazol-3-ium-4,9-dione iodide
IUPAC Name: 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
SYSTEMATIC NAME: 2,3-dimethyl-1-phenyl-benzo[f]benzimidazol-3-ium-4,9-dione iodide
MOLECULAR FORMULA: C19H15IN2O2
MOLECULAR WEIGHT: 430.23907
SMILES: CC1=[N+](C2=C(N1C3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)C.[I-]
Structure:
CAS RN: 82622-43-3
CAS Name: 1-(diphenylmethyl)-3-phenoxyazetidine
OPENEYE Name: 1-benzhydryl-3-phenoxy-azetidine
IUPAC Name: 1-benzhydryl-3-phenoxyazetidine
SYSTEMATIC NAME: 1-(diphenylmethyl)-3-phenoxy-azetidine
MOLECULAR FORMULA: C22H21NO
MOLECULAR WEIGHT: 315.40824
SMILES: C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC4=CC=CC=C4
Structure:
CAS RN: 36069-85-9
CAS Name: N-(phenylmethyl)carbamothioic acid S-ethyl ester
OPENEYE Name: S-ethyl N-benzylcarbamothioate
IUPAC Name: S-ethyl N-benzylcarbamothioate
SYSTEMATIC NAME: S-ethyl N-(phenylmethyl)carbamothioate
MOLECULAR FORMULA: C10H13NOS
MOLECULAR WEIGHT: 195.28132
SMILES: CCSC(=O)NCC1=CC=CC=C1
Structure:
CAS RN: 5244-39-3
CAS Name: 4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
OPENEYE Name: 4-(4-nitrophenyl)-2-thioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
IUPAC Name: 4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
SYSTEMATIC NAME: 4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
MOLECULAR FORMULA: C17H11N3O3S
MOLECULAR WEIGHT: 337.35254
SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(NC(=S)N3)C4=CC=C(C=C4)[N+](=O)[O-]
Structure:
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