CAS RN: 72411-51-9
CAS Name: 2-(4-fluorophenyl)-5-phenyl-3-pyrazolamine
OPENEYE Name: 2-(4-fluorophenyl)-5-phenyl-pyrazol-3-amine
IUPAC Name: 2-(4-fluorophenyl)-5-phenylpyrazol-3-amine
SYSTEMATIC NAME: 2-(4-fluorophenyl)-5-phenyl-pyrazol-3-amine
MOLECULAR FORMULA: C15H12FN3
MOLECULAR WEIGHT: 253.274283
SMILES: C1=CC=C(C=C1)C2=NN(C(=C2)N)C3=CC=C(C=C3)F
Structure:
CAS RN: 849924-97-6
CAS Name: 2-(1H-pyrazol-4-yl)pyrazine
OPENEYE Name: 2-(1H-pyrazol-4-yl)pyrazine
IUPAC Name: 2-(1H-pyrazol-4-yl)pyrazine
SYSTEMATIC NAME: 2-(1H-pyrazol-4-yl)pyrazine
MOLECULAR FORMULA: C7H6N4
MOLECULAR WEIGHT: 146.14934
SMILES: C1=CN=C(C=N1)C2=CNN=C2
Structure:
CAS RN: 48213-06-5
CAS Name: 4-(4-hydroxy-3,5-dinitrophenyl)-2,6-dinitrophenol
OPENEYE Name: 4-(4-hydroxy-3,5-dinitro-phenyl)-2,6-dinitro-phenol
IUPAC Name: 4-(4-hydroxy-3,5-dinitrophenyl)-2,6-dinitrophenol
SYSTEMATIC NAME: 4-(3,5-dinitro-4-oxidanyl-phenyl)-2,6-dinitro-phenol
MOLECULAR FORMULA: C12H6N4O10
MOLECULAR WEIGHT: 366.19684
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-]
Structure:
CAS RN: 74538-99-1
CAS Name: 2-(7H-purin-6-yloxy)ethanol
OPENEYE Name: 2-(7H-purin-6-yloxy)ethanol
IUPAC Name: 2-(7H-purin-6-yloxy)ethanol
SYSTEMATIC NAME: 2-(7H-purin-6-yloxy)ethanol
MOLECULAR FORMULA: C7H8N4O2
MOLECULAR WEIGHT: 180.16402
SMILES: C1=NC2=C(N1)C(=NC=N2)OCCO
Structure:
CAS RN: 13130-50-2
CAS Name: 5-[5-(5-formyl-2-thiophenyl)-2-thiophenyl]-2-thiophenecarboxaldehyde
OPENEYE Name: 5-[5-(5-formyl-2-thienyl)-2-thienyl]thiophene-2-carbaldehyde
IUPAC Name: 5-[5-(5-formylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
SYSTEMATIC NAME: 5-[5-(5-methanoylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
MOLECULAR FORMULA: C14H8O2S3
MOLECULAR WEIGHT: 304.40712
SMILES: C1=C(SC(=C1)C2=CC=C(S2)C3=CC=C(S3)C=O)C=O
Structure:
CAS RN: 55440-55-6
CAS Name: 1-chloro-5-isocyanato-2,4-dimethoxybenzene
OPENEYE Name: 1-chloro-5-isocyanato-2,4-dimethoxy-benzene
IUPAC Name: 1-chloro-5-isocyanato-2,4-dimethoxybenzene
SYSTEMATIC NAME: 1-chloranyl-5-isocyanato-2,4-dimethoxy-benzene
MOLECULAR FORMULA: C9H8ClNO3
MOLECULAR WEIGHT: 213.61772
SMILES: COC1=CC(=C(C=C1N=C=O)Cl)OC
Structure:
CAS RN: 1314-91-6
CAS Name: tellanylidenelead
OPENEYE Name: telluroxolead
IUPAC Name: tellanylidenelead
SYSTEMATIC NAME: tellanylidenelead
MOLECULAR FORMULA: PbTe
MOLECULAR WEIGHT: 334.8
SMILES: [Te]=[Pb]
Structure:
CAS RN: 51163-27-0
CAS Name: 4-isocyanato-1,2-dimethylbenzene
OPENEYE Name: 4-isocyanato-1,2-dimethyl-benzene
IUPAC Name: 4-isocyanato-1,2-dimethylbenzene
SYSTEMATIC NAME: 4-isocyanato-1,2-dimethyl-benzene
MOLECULAR FORMULA: C9H9NO
MOLECULAR WEIGHT: 147.17386
SMILES: CC1=C(C=C(C=C1)N=C=O)C
Structure:
CAS RN: 34725-24-1
CAS Name: 1-(3-chloro-4-methylphenyl)-3-methylthiourea
OPENEYE Name: 1-(3-chloro-4-methyl-phenyl)-3-methyl-thiourea
IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-methylthiourea
SYSTEMATIC NAME: 1-(3-chloranyl-4-methyl-phenyl)-3-methyl-thiourea
MOLECULAR FORMULA: C9H11ClN2S
MOLECULAR WEIGHT: 214.71504
SMILES: CC1=C(C=C(C=C1)NC(=S)NC)Cl
Structure:
CAS RN: 69243-69-2
CAS Name: N-(3,4-difluorophenyl)carbamodithioic acid (3,4-dichlorophenyl)methyl ester
OPENEYE Name: (3,4-dichlorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
IUPAC Name: (3,4-dichlorophenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
SYSTEMATIC NAME: (3,4-dichlorophenyl)methyl N-[3,4-bis(fluoranyl)phenyl]carbamodithioate
MOLECULAR FORMULA: C14H9Cl2F2NS2
MOLECULAR WEIGHT: 364.260766
SMILES: C1=CC(=C(C=C1CSC(=S)NC2=CC(=C(C=C2)F)F)Cl)Cl
Structure:
CAS RN: 14501-90-7
CAS Name: 3-(3-chloro-4-methylphenyl)-1,1-dimethylthiourea
OPENEYE Name: 3-(3-chloro-4-methyl-phenyl)-1,1-dimethyl-thiourea
IUPAC Name: 3-(3-chloro-4-methylphenyl)-1,1-dimethylthiourea
SYSTEMATIC NAME: 3-(3-chloranyl-4-methyl-phenyl)-1,1-dimethyl-thiourea
MOLECULAR FORMULA: C10H13ClN2S
MOLECULAR WEIGHT: 228.74162
SMILES: CC1=C(C=C(C=C1)NC(=S)N(C)C)Cl
Structure:
CAS RN: 50690-09-0
CAS Name: 2-chloro-1-(4-ethylphenyl)ethanone
OPENEYE Name: 2-chloro-1-(4-ethylphenyl)ethanone
IUPAC Name: 2-chloro-1-(4-ethylphenyl)ethanone
SYSTEMATIC NAME: 2-chloranyl-1-(4-ethylphenyl)ethanone
MOLECULAR FORMULA: C10H11ClO
MOLECULAR WEIGHT: 182.64674
SMILES: CCC1=CC=C(C=C1)C(=O)CCl
Structure:
CAS RN: 853-35-0
CAS Name: 9,10-dioxoanthracene-1,5-disulfonate
OPENEYE Name: 9,10-dioxoanthracene-1,5-disulfonate
IUPAC Name: 9,10-dioxoanthracene-1,5-disulfonate
SYSTEMATIC NAME: 9,10-bis(oxidanylidene)anthracene-1,5-disulfonate
MOLECULAR FORMULA: C14H6O8S2-2
MOLECULAR WEIGHT: 366.32264
SMILES: C1=CC2=C(C(=C1)S(=O)(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-]
Structure:
CAS RN: 33403-02-0
CAS Name: 7-methyl-3H-purine-2,6-dithione
OPENEYE Name: 7-methyl-3H-purine-2,6-dithione
IUPAC Name: 7-methyl-3H-purine-2,6-dithione
SYSTEMATIC NAME: 7-methyl-3H-purine-2,6-dithione
MOLECULAR FORMULA: C6H6N4S2
MOLECULAR WEIGHT: 198.26864
SMILES: CN1C=NC2=C1C(=S)NC(=S)N2
Structure:
CAS RN: 24124-24-1
CAS Name: 2-[(4-hydroxyphenyl)methyl]isoindole-1,3-dione
OPENEYE Name: 2-[(4-hydroxyphenyl)methyl]isoindoline-1,3-dione
IUPAC Name: 2-[(4-hydroxyphenyl)methyl]isoindole-1,3-dione
SYSTEMATIC NAME: 2-[(4-hydroxyphenyl)methyl]isoindole-1,3-dione
MOLECULAR FORMULA: C15H11NO3
MOLECULAR WEIGHT: 253.25274
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)O
Structure:
CAS RN: 7512-69-8
CAS Name: 5-(4-quinolinylmethylidene)-2-sulfanylidene-4-imidazolidinone
OPENEYE Name: 5-(4-quinolylmethylene)-2-thioxo-imidazolidin-4-one
IUPAC Name: 5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SYSTEMATIC NAME: 5-(quinolin-4-ylmethylidene)-2-sulfanylidene-imidazolidin-4-one
MOLECULAR FORMULA: C13H9N3OS
MOLECULAR WEIGHT: 255.29506
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C=C3C(=O)NC(=S)N3
Structure:
CAS RN: 588681-51-0
CAS Name: 4-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
OPENEYE Name: 4-[(2-chloro-4-fluoro-phenyl)methoxy]benzaldehyde
IUPAC Name: 4-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
SYSTEMATIC NAME: 4-[(2-chloranyl-4-fluoranyl-phenyl)methoxy]benzaldehyde
MOLECULAR FORMULA: C14H10ClFO2
MOLECULAR WEIGHT: 264.679403
SMILES: C1=CC(=CC=C1C=O)OCC2=C(C=C(C=C2)F)Cl
Structure:
CAS RN: 73269-32-6
CAS Name: 5-(4-fluorophenyl)-2-furancarboxylate
OPENEYE Name: 5-(4-fluorophenyl)furan-2-carboxylate
IUPAC Name: 5-(4-fluorophenyl)furan-2-carboxylate
SYSTEMATIC NAME: 5-(4-fluorophenyl)furan-2-carboxylate
MOLECULAR FORMULA: C11H6FO3-
MOLECULAR WEIGHT: 205.161943
SMILES: C1=CC(=CC=C1C2=CC=C(O2)C(=O)[O-])F
Structure:
CAS RN: 10364-40-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C11H10Br2
MOLECULAR WEIGHT: 302.0051
SMILES: C1=CC2C3C2C4C(C1C=C3)C4(Br)Br
Structure:
CAS RN: 119301-02-9
CAS Name: octanediimidamide
OPENEYE Name: octanediamidine
IUPAC Name: octanediimidamide
SYSTEMATIC NAME: octanediimidamide
MOLECULAR FORMULA: C8H18N4
MOLECULAR WEIGHT: 170.25532
SMILES: C(CCCC(=N)N)CCC(=N)N
Structure:
CAS RN: 52505-45-0
CAS Name: 2-sulfanylidene-1H-pyridine-3-carbonitrile
OPENEYE Name: 2-thioxo-1H-pyridine-3-carbonitrile
IUPAC Name: 2-sulfanylidene-1H-pyridine-3-carbonitrile
SYSTEMATIC NAME: 2-sulfanylidene-1H-pyridine-3-carbonitrile
MOLECULAR FORMULA: C6H4N2S
MOLECULAR WEIGHT: 136.17436
SMILES: C1=CNC(=S)C(=C1)C#N
Structure:
CAS RN: 85687-00-9
CAS Name: 1-(6,7-dimethyl-1-phenyl-3-pyrazolo[4,3-b]quinoxalinyl)butane-1,2,3,4-tetrol
OPENEYE Name: 1-(6,7-dimethyl-1-phenyl-pyrazolo[4,3-b]quinoxalin-3-yl)butane-1,2,3,4-tetrol
IUPAC Name: 1-(6,7-dimethyl-1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)butane-1,2,3,4-tetrol
SYSTEMATIC NAME: 1-(6,7-dimethyl-1-phenyl-pyrazolo[4,3-b]quinoxalin-3-yl)butane-1,2,3,4-tetrol
MOLECULAR FORMULA: C21H22N4O4
MOLECULAR WEIGHT: 394.42378
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=NN3C4=CC=CC=C4)C(C(C(CO)O)O)O
Structure:
CAS RN: 65156-70-9
CAS Name: 2-butyl-5-methyl-4H-pyrazol-3-one
OPENEYE Name: 2-butyl-5-methyl-4H-pyrazol-3-one
IUPAC Name: 2-butyl-5-methyl-4H-pyrazol-3-one
SYSTEMATIC NAME: 2-butyl-5-methyl-4H-pyrazol-3-one
MOLECULAR FORMULA: C8H14N2O
MOLECULAR WEIGHT: 154.20956
SMILES: CCCCN1C(=O)CC(=N1)C
Structure:
CAS RN: 14617-86-8
CAS Name: octadecanoic acid (4-nitrophenyl) ester
OPENEYE Name: (4-nitrophenyl) octadecanoate
IUPAC Name: (4-nitrophenyl) octadecanoate
SYSTEMATIC NAME: (4-nitrophenyl) octadecanoate
MOLECULAR FORMULA: C24H39NO4
MOLECULAR WEIGHT: 405.57076
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 84962-98-1
CAS Name: sodium methyl(3-trihydroxysilylpropoxy)phosphinate
OPENEYE Name: sodium methyl(3-trihydroxysilylpropoxy)phosphinate
IUPAC Name: sodium methyl(3-trihydroxysilylpropoxy)phosphinate
SYSTEMATIC NAME: sodium methyl-[3-tris(oxidanyl)silylpropoxy]phosphinate
MOLECULAR FORMULA: C4H12NaO6PSi
MOLECULAR WEIGHT: 238.183511
SMILES: CP(=O)([O-])OCCC[Si](O)(O)O.[Na+]
Structure:
CAS RN: 147782-19-2
CAS Name: 3-[amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
OPENEYE Name: 3-[amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
IUPAC Name: 3-[amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
SYSTEMATIC NAME: 3-(1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl)cyclopropane-1,2-dicarboxylic acid
MOLECULAR FORMULA: C7H9NO6
MOLECULAR WEIGHT: 203.14946
SMILES: C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N
Structure:
CAS RN: 351990-69-7
CAS Name: 3-amino-4-chloro-1H-pyrazole-5-carboxylic acid
OPENEYE Name: 3-amino-4-chloro-1H-pyrazole-5-carboxylic acid
IUPAC Name: 3-amino-4-chloro-1H-pyrazole-5-carboxylic acid
SYSTEMATIC NAME: 3-azanyl-4-chloranyl-1H-pyrazole-5-carboxylic acid
MOLECULAR FORMULA: C4H4ClN3O2
MOLECULAR WEIGHT: 161.54646
SMILES: C1(=C(NN=C1N)C(=O)O)Cl
Structure:
CAS RN: 117009-97-9
CAS Name: 1,4-diazepane-1-carboxylic acid (phenylmethyl) ester
OPENEYE Name: benzyl 1,4-diazepane-1-carboxylate
IUPAC Name: benzyl 1,4-diazepane-1-carboxylate
SYSTEMATIC NAME: (phenylmethyl) 1,4-diazepane-1-carboxylate
MOLECULAR FORMULA: C13H18N2O2
MOLECULAR WEIGHT: 234.29422
SMILES: C1CNCCN(C1)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 15666-97-4
CAS Name: 2-cyanoacetic acid octyl ester
OPENEYE Name: octyl 2-cyanoacetate
IUPAC Name: octyl 2-cyanoacetate
SYSTEMATIC NAME: octyl 2-cyanoethanoate
MOLECULAR FORMULA: C11H19NO2
MOLECULAR WEIGHT: 197.27406
SMILES: CCCCCCCCOC(=O)CC#N
Structure:
CAS RN: 54006-63-2
CAS Name: 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
OPENEYE Name: 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
IUPAC Name: 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
SYSTEMATIC NAME: 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
MOLECULAR FORMULA: C10H6ClN2O2-
MOLECULAR WEIGHT: 221.61984
SMILES: C1=CC(=CC=C1C2=NNC(=C2)C(=O)[O-])Cl
Structure:
CAS RN: 1919-91-1
CAS Name: [6-bromo-3-[(2-methoxyanilino)-oxomethyl]-2-naphthalenyl] phosphate
OPENEYE Name: [6-bromo-3-[(2-methoxyphenyl)carbamoyl]-2-naphthyl] phosphate
IUPAC Name: [6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] phosphate
SYSTEMATIC NAME: [6-bromanyl-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl] phosphate
MOLECULAR FORMULA: C18H13BrNO6P-2
MOLECULAR WEIGHT: 450.176681
SMILES: COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)([O-])[O-]
Structure:
CAS RN: 81067-38-1
CAS Name: 1-bromo-2,3,5-trichlorobenzene
OPENEYE Name: 1-bromo-2,3,5-trichloro-benzene
IUPAC Name: 1-bromo-2,3,5-trichlorobenzene
SYSTEMATIC NAME: 1-bromanyl-2,3,5-tris(chloranyl)benzene
MOLECULAR FORMULA: C6H2BrCl3
MOLECULAR WEIGHT: 260.34308
SMILES: C1=C(C=C(C(=C1Cl)Cl)Br)Cl
Structure:
CAS RN: 70967-97-4
CAS Name: 4-[[1-[[1-[2-[[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
OPENEYE Name: 4-[[2-[[2-[2-[[1-benzyl-2-(4-nitroanilino)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
IUPAC Name: 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[1-[[1-[2-[[1-[(4-nitrophenyl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C30H36N6O9
MOLECULAR WEIGHT: 624.64164
SMILES: CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCC(=O)O
Structure:
CAS RN: 17088-37-8
CAS Name: 3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane
OPENEYE Name: 3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane
IUPAC Name: 3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane
SYSTEMATIC NAME: 3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane
MOLECULAR FORMULA: C9H18O6
MOLECULAR WEIGHT: 222.23562
SMILES: CC1(OOC(OOC(OO1)(C)C)(C)C)C
Structure:
CAS RN: 6150-18-1
CAS Name: 1-[bis(prop-2-enyl)amino]-3-[2-(4-methoxyphenyl)-1-indolyl]-2-propanol
OPENEYE Name: 1-(diallylamino)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
IUPAC Name: 1-[bis(prop-2-enyl)amino]-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
SYSTEMATIC NAME: 1-[bis(prop-2-enyl)amino]-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
MOLECULAR FORMULA: C24H28N2O2
MOLECULAR WEIGHT: 376.49132
SMILES: COC1=CC=C(C=C1)C2=CC3=CC=CC=C3N2CC(CN(CC=C)CC=C)O
Structure:
CAS RN: 40538-17-8
CAS Name: N-(diaminomethylidene)octadecanamide
OPENEYE Name: N-(diaminomethylene)octadecanamide
IUPAC Name: N-(diaminomethylidene)octadecanamide
SYSTEMATIC NAME: N-[bis(azanyl)methylidene]octadecanamide
MOLECULAR FORMULA: C19H39N3O
MOLECULAR WEIGHT: 325.53246
SMILES: CCCCCCCCCCCCCCCCCC(=O)N=C(N)N
Structure:
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