CAS RN: 100544-80-7
CAS Name: 4-(cyclohexylmethyl)-1-cyclohexanol
OPENEYE Name: 4-(cyclohexylmethyl)cyclohexanol
IUPAC Name: 4-(cyclohexylmethyl)cyclohexan-1-ol
SYSTEMATIC NAME: 4-(cyclohexylmethyl)cyclohexan-1-ol
MOLECULAR FORMULA: C13H24O
MOLECULAR WEIGHT: 196.32906
SMILES: C1CCC(CC1)CC2CCC(CC2)O
Structure:
CAS RN: 6936-29-4
CAS Name: 1-[4-[2-hydroxy-3-(3-methyl-1-piperidinyl)propyl]-1-piperazinyl]-3-(3-methyl-1-piperidinyl)-2-propanol
OPENEYE Name: 1-[4-[2-hydroxy-3-(3-methyl-1-piperidyl)propyl]piperazin-1-yl]-3-(3-methyl-1-piperidyl)propan-2-ol
IUPAC Name: 1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-(3-methylpiperidin-1-yl)-3-[4-[3-(3-methylpiperidin-1-yl)-2-oxidanyl-propyl]piperazin-1-yl]propan-2-ol
MOLECULAR FORMULA: C22H44N4O2
MOLECULAR WEIGHT: 396.61036
SMILES: CC1CCCN(C1)CC(CN2CCN(CC2)CC(CN3CCCC(C3)C)O)O
Structure:
CAS RN: 1780-38-7
CAS Name: 2,4,6-trichloro-5-ethylpyrimidine
OPENEYE Name: 2,4,6-trichloro-5-ethyl-pyrimidine
IUPAC Name: 2,4,6-trichloro-5-ethylpyrimidine
SYSTEMATIC NAME: 2,4,6-tris(chloranyl)-5-ethyl-pyrimidine
MOLECULAR FORMULA: C6H5Cl3N2
MOLECULAR WEIGHT: 211.4763
SMILES: CCC1=C(N=C(N=C1Cl)Cl)Cl
Structure:
CAS RN: 142896-12-6
CAS Name: 5-chloro-4-hydroxy-2-phenyl-1H-pyrimidin-6-one
OPENEYE Name: 5-chloro-4-hydroxy-2-phenyl-1H-pyrimidin-6-one
IUPAC Name: 5-chloro-4-hydroxy-2-phenyl-1H-pyrimidin-6-one
SYSTEMATIC NAME: 5-chloranyl-4-oxidanyl-2-phenyl-1H-pyrimidin-6-one
MOLECULAR FORMULA: C10H7ClN2O2
MOLECULAR WEIGHT: 222.62778
SMILES: C1=CC=C(C=C1)C2=NC(=C(C(=O)N2)Cl)O
Structure:
CAS RN: 86944-31-2
CAS Name: 1-(2-bromoethoxy)-2,4,5-trichlorobenzene
OPENEYE Name: 1-(2-bromoethoxy)-2,4,5-trichloro-benzene
IUPAC Name: 1-(2-bromoethoxy)-2,4,5-trichlorobenzene
SYSTEMATIC NAME: 1-(2-bromoethyloxy)-2,4,5-tris(chloranyl)benzene
MOLECULAR FORMULA: C8H6BrCl3O
MOLECULAR WEIGHT: 304.39564
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCCBr
Structure:
CAS RN: 6954-78-5
CAS Name: 1-(3-bromopropoxy)-2,4-dichlorobenzene
OPENEYE Name: 1-(3-bromopropoxy)-2,4-dichloro-benzene
IUPAC Name: 1-(3-bromopropoxy)-2,4-dichlorobenzene
SYSTEMATIC NAME: 1-(3-bromanylpropoxy)-2,4-bis(chloranyl)benzene
MOLECULAR FORMULA: C9H9BrCl2O
MOLECULAR WEIGHT: 283.97716
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCBr
Structure:
CAS RN: 86944-30-1
CAS Name: 1-(3-bromopropoxy)-2,4-dichlorobenzene
OPENEYE Name: 1-(3-bromopropoxy)-2,4-dichloro-benzene
IUPAC Name: 1-(3-bromopropoxy)-2,4-dichlorobenzene
SYSTEMATIC NAME: 1-(3-bromanylpropoxy)-2,4-bis(chloranyl)benzene
MOLECULAR FORMULA: C9H9BrCl2O
MOLECULAR WEIGHT: 283.97716
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCBr
Structure:
CAS RN: 7155-03-5
CAS Name: N-(6-oxo-2-benzo[c][1]benzopyranyl)methanesulfonamide
OPENEYE Name: N-(6-oxobenzo[c]chromen-2-yl)methanesulfonamide
IUPAC Name: N-(6-oxobenzo[c]chromen-2-yl)methanesulfonamide
SYSTEMATIC NAME: N-(6-oxidanylidenebenzo[c]chromen-2-yl)methanesulfonamide
MOLECULAR FORMULA: C14H11NO4S
MOLECULAR WEIGHT: 289.30644
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)OC(=O)C3=CC=CC=C32
Structure:
CAS RN: 42809-78-9
CAS Name: 9-fluorenylidene(triphenyl)phosphorane
OPENEYE Name: fluoren-9-ylidene(triphenyl)-$l^{5}-phosphane
IUPAC Name: fluoren-9-ylidene(triphenyl)-$l^{5}-phosphane
SYSTEMATIC NAME: fluoren-9-ylidene(triphenyl)-$l^{5}-phosphane
MOLECULAR FORMULA: C31H23P
MOLECULAR WEIGHT: 426.488081
SMILES: C1=CC=C(C=C1)P(=C2C3=CC=CC=C3C4=CC=CC=C42)(C5=CC=CC=C5)C6=CC=CC=C6
Structure:
CAS RN: 3095-38-3
CAS Name: 3,5-dimethyl-4-nitrobenzoic acid
OPENEYE Name: 3,5-dimethyl-4-nitro-benzoic acid
IUPAC Name: 3,5-dimethyl-4-nitrobenzoic acid
SYSTEMATIC NAME: 3,5-dimethyl-4-nitro-benzoic acid
MOLECULAR FORMULA: C9H9NO4
MOLECULAR WEIGHT: 195.17206
SMILES: CC1=CC(=CC(=C1[N+](=O)[O-])C)C(=O)O
Structure:
CAS RN: 86944-19-6
CAS Name: 5-(2,4-difluorophenyl)imino-2-furanone
OPENEYE Name: 5-(2,4-difluorophenyl)iminofuran-2-one
IUPAC Name: 5-(2,4-difluorophenyl)iminofuran-2-one
SYSTEMATIC NAME: 5-[2,4-bis(fluoranyl)phenyl]iminofuran-2-one
MOLECULAR FORMULA: C10H5F2NO2
MOLECULAR WEIGHT: 209.149006
SMILES: C1=CC(=C(C=C1F)F)N=C2C=CC(=O)O2
Structure:
CAS RN: 6954-65-0
CAS Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
OPENEYE Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
IUPAC Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-[2,4-bis(fluoranyl)phenyl]pyrrole-2,5-dione
MOLECULAR FORMULA: C10H5F2NO2
MOLECULAR WEIGHT: 209.149006
SMILES: C1=CC(=C(C=C1F)F)N2C(=O)C=CC2=O
Structure:
CAS RN: 86944-11-8
CAS Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
OPENEYE Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
IUPAC Name: 1-(2,4-difluorophenyl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-[2,4-bis(fluoranyl)phenyl]pyrrole-2,5-dione
MOLECULAR FORMULA: C10H5F2NO2
MOLECULAR WEIGHT: 209.149006
SMILES: C1=CC(=C(C=C1F)F)N2C(=O)C=CC2=O
Structure:
CAS RN: 6954-59-2
CAS Name: 2-[2-[(9H-fluoren-2-ylamino)-oxomethyl]phenyl]benzoic acid
OPENEYE Name: 2-[2-(9H-fluoren-2-ylcarbamoyl)phenyl]benzoic acid
IUPAC Name: 2-[2-(9H-fluoren-2-ylcarbamoyl)phenyl]benzoic acid
SYSTEMATIC NAME: 2-[2-(9H-fluoren-2-ylcarbamoyl)phenyl]benzoic acid
MOLECULAR FORMULA: C27H19NO3
MOLECULAR WEIGHT: 405.44466
SMILES: C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O
Structure:
CAS RN: 5434-15-1
CAS Name: propanoic acid [5-(5-fluoro-2,4-dioxo-1-pyrimidinyl)-3-(1-oxopropoxy)-2-oxolanyl]methyl ester
OPENEYE Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-propanoyloxy-tetrahydrofuran-2-yl]methyl propanoate
IUPAC Name: [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
SYSTEMATIC NAME: [5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-propanoyloxy-oxolan-2-yl]methyl propanoate
MOLECULAR FORMULA: C15H19FN2O7
MOLECULAR WEIGHT: 358.318963
SMILES: CCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)F)OC(=O)CC
Structure:
CAS RN: 182-12-7
CAS Name: 7,8,15,16,17-pentathiadispiro[5.2.5^{9}.3^{6}]heptadecane
OPENEYE Name: 7,8,15,16,17-pentathiadispiro[5.2.5^{9}.3^{6}]heptadecane
IUPAC Name: 7,8,15,16,17-pentathiadispiro[5.2.5^{9}.3^{6}]heptadecane
SYSTEMATIC NAME: 7,8,15,16,17-pentathiadispiro[5.2.5^{9}.3^{6}]heptadecane
MOLECULAR FORMULA: C12H20S5
MOLECULAR WEIGHT: 324.6122
SMILES: C1CCC2(CC1)SSC3(CCCCC3)SSS2
Structure:
CAS RN: 88963-39-7
CAS Name: (2-methyl-1H-indol-3-yl)methanol
OPENEYE Name: (2-methyl-1H-indol-3-yl)methanol
IUPAC Name: (2-methyl-1H-indol-3-yl)methanol
SYSTEMATIC NAME: (2-methyl-1H-indol-3-yl)methanol
MOLECULAR FORMULA: C10H11NO
MOLECULAR WEIGHT: 161.20044
SMILES: CC1=C(C2=CC=CC=C2N1)CO
Structure:
CAS RN: 3538-68-9
CAS Name: 3-phenylpropanehydrazide
OPENEYE Name: 3-phenylpropanehydrazide
IUPAC Name: 3-phenylpropanehydrazide
SYSTEMATIC NAME: 3-phenylpropanehydrazide
MOLECULAR FORMULA: C9H12N2O
MOLECULAR WEIGHT: 164.20438
SMILES: C1=CC=C(C=C1)CCC(=O)NN
Structure:
CAS RN: 6965-40-8
CAS Name: N-[4-[(3-amino-5-oxo-4-phenyl-2-isoxazolyl)sulfonyl]phenyl]acetamide
OPENEYE Name: N-[4-(3-amino-5-oxo-4-phenyl-isoxazol-2-yl)sulfonylphenyl]acetamide
IUPAC Name: N-[4-[(3-amino-5-oxo-4-phenyl-1,2-oxazol-2-yl)sulfonyl]phenyl]acetamide
SYSTEMATIC NAME: N-[4-[(3-azanyl-5-oxidanylidene-4-phenyl-1,2-oxazol-2-yl)sulfonyl]phenyl]ethanamide
MOLECULAR FORMULA: C17H15N3O5S
MOLECULAR WEIGHT: 373.3831
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2C(=C(C(=O)O2)C3=CC=CC=C3)N
Structure:
CAS RN: 937-94-0
CAS Name: (2R,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (2R,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (2R,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (2R,8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-2,10,13-trimethyl-11,17-bis(oxidanyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C22H31FO4
MOLECULAR WEIGHT: 378.477543
SMILES: C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C)O)C)O)F)C
Structure:
CAS RN: 21354-40-5
CAS Name: (8R,9S,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
OPENEYE Name: (8R,9S,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
IUPAC Name: (8R,9S,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SYSTEMATIC NAME: (8R,9S,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
MOLECULAR FORMULA: C19H26O2
MOLECULAR WEIGHT: 286.40854
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4([C@H]3CCC4=O)C
Structure:
CAS RN: 2068-78-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C46H58N4O14S
MOLECULAR WEIGHT: 923.03612
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O
Structure:
CAS RN: 1587-07-1
CAS Name: 1-(4-amino-2-methylphenyl)-2-pyrrolidinone
OPENEYE Name: 1-(4-amino-2-methyl-phenyl)pyrrolidin-2-one
IUPAC Name: 1-(4-amino-2-methylphenyl)pyrrolidin-2-one
SYSTEMATIC NAME: 1-(4-azanyl-2-methyl-phenyl)pyrrolidin-2-one
MOLECULAR FORMULA: C11H14N2O
MOLECULAR WEIGHT: 190.24166
SMILES: CC1=C(C=CC(=C1)N)N2CCCC2=O
Structure:
CAS RN: 78044-52-7
CAS Name: 1,3,5-tris(2-ethenoxyethyl)-1,3,5-triazinane
OPENEYE Name: 1,3,5-tris(2-vinyloxyethyl)-1,3,5-triazinane
IUPAC Name: 1,3,5-tris(2-ethenoxyethyl)-1,3,5-triazinane
SYSTEMATIC NAME: 1,3,5-tris(2-ethenoxyethyl)-1,3,5-triazinane
MOLECULAR FORMULA: C15H27N3O3
MOLECULAR WEIGHT: 297.39318
SMILES: C=COCCN1CN(CN(C1)CCOC=C)CCOC=C
Structure:
CAS RN: 23539-76-6
CAS Name: 1-[3,5-bis[(dimethylamino)methyl]phenyl]-N,N-dimethylmethanamine
OPENEYE Name: 1-[3,5-bis[(dimethylamino)methyl]phenyl]-N,N-dimethyl-methanamine
IUPAC Name: 1-[3,5-bis[(dimethylamino)methyl]phenyl]-N,N-dimethylmethanamine
SYSTEMATIC NAME: 1-[3,5-bis[(dimethylamino)methyl]phenyl]-N,N-dimethyl-methanamine
MOLECULAR FORMULA: C15H27N3
MOLECULAR WEIGHT: 249.39498
SMILES: CN(C)CC1=CC(=CC(=C1)CN(C)C)CN(C)C
Structure:
CAS RN: 3270-89-1
CAS Name: 3-amino-3-thiophen-2-ylpropanoic acid
OPENEYE Name: 3-amino-3-(2-thienyl)propanoic acid
IUPAC Name: 3-amino-3-thiophen-2-ylpropanoic acid
SYSTEMATIC NAME: 3-azanyl-3-thiophen-2-yl-propanoic acid
MOLECULAR FORMULA: C7H9NO2S
MOLECULAR WEIGHT: 171.21686
SMILES: C1=CSC(=C1)C(CC(=O)O)N
Structure:
CAS RN: 18389-46-3
CAS Name: 3-amino-3-thiophen-2-ylpropanoic acid
OPENEYE Name: 3-amino-3-(2-thienyl)propanoic acid
IUPAC Name: 3-amino-3-thiophen-2-ylpropanoic acid
SYSTEMATIC NAME: 3-azanyl-3-thiophen-2-yl-propanoic acid
MOLECULAR FORMULA: C7H9NO2S
MOLECULAR WEIGHT: 171.21686
SMILES: C1=CSC(=C1)C(CC(=O)O)N
Structure:
CAS RN: 471-15-8
CAS Name: (1S,2S,5S)-2-methyl-5-propan-2-yl-3-bicyclo[3.1.0]hexanone
OPENEYE Name: (1S,2S,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one
IUPAC Name: (1S,2S,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-3-one
SYSTEMATIC NAME: (1S,2S,5S)-2-methyl-5-propan-2-yl-bicyclo[3.1.0]hexan-3-one
MOLECULAR FORMULA: C10H16O
MOLECULAR WEIGHT: 152.23344
SMILES: C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C
Structure:
CAS RN: 354-26-7
CAS Name: 1-(2-furanyl)-1-pentanol
OPENEYE Name: 1-(2-furyl)pentan-1-ol
IUPAC Name: 1-(furan-2-yl)pentan-1-ol
SYSTEMATIC NAME: 1-(furan-2-yl)pentan-1-ol
MOLECULAR FORMULA: C9H14O2
MOLECULAR WEIGHT: 154.20626
SMILES: CCCCC(C1=CC=CO1)O
Structure:
CAS RN: 5346-62-3
CAS Name: (2-methoxy-5-methylphenyl)-phenylmethanone
OPENEYE Name: (2-methoxy-5-methyl-phenyl)-phenyl-methanone
IUPAC Name: (2-methoxy-5-methylphenyl)-phenylmethanone
SYSTEMATIC NAME: (2-methoxy-5-methyl-phenyl)-phenyl-methanone
MOLECULAR FORMULA: C15H14O2
MOLECULAR WEIGHT: 226.27046
SMILES: CC1=CC(=C(C=C1)OC)C(=O)C2=CC=CC=C2
Structure:
CAS RN: 1139-13-5
CAS Name: cyclohexane-1,1-dicarboxylic acid diethyl ester
OPENEYE Name: diethyl cyclohexane-1,1-dicarboxylate
IUPAC Name: diethyl cyclohexane-1,1-dicarboxylate
SYSTEMATIC NAME: diethyl cyclohexane-1,1-dicarboxylate
MOLECULAR FORMULA: C12H20O4
MOLECULAR WEIGHT: 228.2848
SMILES: CCOC(=O)C1(CCCCC1)C(=O)OCC
Structure:
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