CAS RN: 1848-99-3
CAS Name: 2-[3-(carboxylatomethyl)-2-oxo-1-benzimidazolyl]acetate
OPENEYE Name: 2-[3-(carboxylatomethyl)-2-oxo-benzimidazol-1-yl]acetate
IUPAC Name: 2-[3-(carboxylatomethyl)-2-oxobenzimidazol-1-yl]acetate
SYSTEMATIC NAME: 2-[3-(2-oxidanidyl-2-oxidanylidene-ethyl)-2-oxidanylidene-benzimidazol-1-yl]ethanoate
MOLECULAR FORMULA: C11H8N2O5-2
MOLECULAR WEIGHT: 248.19162
SMILES: C1=CC=C2C(=C1)N(C(=O)N2CC(=O)[O-])CC(=O)[O-]
Structure:
CAS RN: 4242-15-3
CAS Name: 5-methyl-3,4-dihydro-1H-naphthalen-2-one
OPENEYE Name: 5-methyltetralin-2-one
IUPAC Name: 5-methyl-3,4-dihydro-1H-naphthalen-2-one
SYSTEMATIC NAME: 5-methyl-3,4-dihydro-1H-naphthalen-2-one
MOLECULAR FORMULA: C11H12O
MOLECULAR WEIGHT: 160.21238
SMILES: CC1=CC=CC2=C1CCC(=O)C2
Structure:
CAS RN: 7434-96-0
CAS Name: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone
OPENEYE Name: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone
IUPAC Name: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone
SYSTEMATIC NAME: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone
MOLECULAR FORMULA: C14H12O
MOLECULAR WEIGHT: 196.24448
SMILES: CC(=O)C1=C2CCC3=CC=CC(=C32)C=C1
Structure:
CAS RN: 206551-43-1
CAS Name: (5-acetyl-2-thiophenyl)boronic acid
OPENEYE Name: (5-acetyl-2-thienyl)boronic acid
IUPAC Name: (5-acetylthiophen-2-yl)boronic acid
SYSTEMATIC NAME: (5-ethanoylthiophen-2-yl)boronic acid
MOLECULAR FORMULA: C6H7BO3S
MOLECULAR WEIGHT: 169.99398
SMILES: B(C1=CC=C(S1)C(=O)C)(O)O
Structure:
CAS RN: 141449-85-6
CAS Name: 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
IUPAC Name: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SYSTEMATIC NAME: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
MOLECULAR FORMULA: C11H20N2O2
MOLECULAR WEIGHT: 212.2887
SMILES: CC(C)(C)OC(=O)N1CC2CNCC2C1
Structure:
CAS RN: 59741-04-7
CAS Name: 2-isocyanato-1-methoxy-4-methylbenzene
OPENEYE Name: 2-isocyanato-1-methoxy-4-methyl-benzene
IUPAC Name: 2-isocyanato-1-methoxy-4-methylbenzene
SYSTEMATIC NAME: 2-isocyanato-1-methoxy-4-methyl-benzene
MOLECULAR FORMULA: C9H9NO2
MOLECULAR WEIGHT: 163.17326
SMILES: CC1=CC(=C(C=C1)OC)N=C=O
Structure:
CAS RN: 109021-59-2
CAS Name: 7-methoxy-1H-indole-3-carboxaldehyde
OPENEYE Name: 7-methoxy-1H-indole-3-carbaldehyde
IUPAC Name: 7-methoxy-1H-indole-3-carbaldehyde
SYSTEMATIC NAME: 7-methoxy-1H-indole-3-carbaldehyde
MOLECULAR FORMULA: C10H9NO2
MOLECULAR WEIGHT: 175.18396
SMILES: COC1=CC=CC2=C1NC=C2C=O
Structure:
CAS RN: 16555-60-5
CAS Name: 2-[[(2-chlorophenyl)-oxomethyl]amino]acetate
OPENEYE Name: 2-[(2-chlorobenzoyl)amino]acetate
IUPAC Name: 2-[(2-chlorobenzoyl)amino]acetate
SYSTEMATIC NAME: 2-[(2-chlorophenyl)carbonylamino]ethanoate
MOLECULAR FORMULA: C9H7ClNO3-
MOLECULAR WEIGHT: 212.60978
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])Cl
Structure:
CAS RN: 139755-99-0
CAS Name: 2-methyl-5-propyl-3-pyrazolecarboxylate
OPENEYE Name: 2-methyl-5-propyl-pyrazole-3-carboxylate
IUPAC Name: 2-methyl-5-propylpyrazole-3-carboxylate
SYSTEMATIC NAME: 2-methyl-5-propyl-pyrazole-3-carboxylate
MOLECULAR FORMULA: C8H11N2O2-
MOLECULAR WEIGHT: 167.18514
SMILES: CCCC1=NN(C(=C1)C(=O)[O-])C
Structure:
CAS RN: 53678-77-6
CAS Name: 4-[[2-[[2-[[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-5-oxopentanoic acid
OPENEYE Name: 4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxo-pentanoic acid
IUPAC Name: 4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
SYSTEMATIC NAME: 4-[2-[2-[5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-azanyl-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C19H32N4O11
MOLECULAR WEIGHT: 492.47758
SMILES: CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C
Structure:
CAS RN: 103213-31-6
CAS Name: 2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
OPENEYE Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid
IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SYSTEMATIC NAME: 3-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
MOLECULAR FORMULA: C24H19I2NO5
MOLECULAR WEIGHT: 655.2203
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC(=C(C(=C4)I)O)I)C(=O)O
Structure:
CAS RN: 83548-63-4
CAS Name: 4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine
OPENEYE Name: 4-chloro-2,5-diphenyl-thieno[2,3-d]pyrimidine
IUPAC Name: 4-chloro-2,5-diphenylthieno[2,3-d]pyrimidine
SYSTEMATIC NAME: 4-chloranyl-2,5-diphenyl-thieno[2,3-d]pyrimidine
MOLECULAR FORMULA: C18H11ClN2S
MOLECULAR WEIGHT: 322.81134
SMILES: C1=CC=C(C=C1)C2=CSC3=C2C(=NC(=N3)C4=CC=CC=C4)Cl
Structure:
CAS RN: 5504-65-4
CAS Name: 5-phenyl-1H-pyrazole-4-carboxylic acid
OPENEYE Name: 5-phenyl-1H-pyrazole-4-carboxylic acid
IUPAC Name: 5-phenyl-1H-pyrazole-4-carboxylic acid
SYSTEMATIC NAME: 5-phenyl-1H-pyrazole-4-carboxylic acid
MOLECULAR FORMULA: C10H8N2O2
MOLECULAR WEIGHT: 188.18272
SMILES: C1=CC=C(C=C1)C2=C(C=NN2)C(=O)O
Structure:
CAS RN: 587-98-4
CAS Name: 3-(4-anilinophenyl)azobenzenesulfonate
OPENEYE Name: 3-(4-anilinophenyl)azobenzenesulfonate
IUPAC Name: 3-[(4-anilinophenyl)diazenyl]benzenesulfonate
SYSTEMATIC NAME: 3-[(4-phenylazanylphenyl)diazenyl]benzenesulfonate
MOLECULAR FORMULA: C18H14N3O3S-
MOLECULAR WEIGHT: 352.38706
SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-]
Structure:
CAS RN: 32048-19-4
CAS Name: 2,4-dimethoxybenzenecarboximidamide
OPENEYE Name: 2,4-dimethoxybenzamidine
IUPAC Name: 2,4-dimethoxybenzenecarboximidamide
SYSTEMATIC NAME: 2,4-dimethoxybenzenecarboximidamide
MOLECULAR FORMULA: C9H12N2O2
MOLECULAR WEIGHT: 180.20378
SMILES: COC1=CC(=C(C=C1)C(=N)N)OC
Structure:
CAS RN: 127169-82-8
CAS Name: 8-fluoro-3,4-dihydro-1H-naphthalen-2-one
OPENEYE Name: 8-fluorotetralin-2-one
IUPAC Name: 8-fluoro-3,4-dihydro-1H-naphthalen-2-one
SYSTEMATIC NAME: 8-fluoranyl-3,4-dihydro-1H-naphthalen-2-one
MOLECULAR FORMULA: C10H9FO
MOLECULAR WEIGHT: 164.176263
SMILES: C1CC2=C(CC1=O)C(=CC=C2)F
Structure:
CAS RN: 4502-00-5
CAS Name: sodium 4-methyl-2-oxopentanoate
OPENEYE Name: sodium 4-methyl-2-oxo-pentanoate
IUPAC Name: sodium 4-methyl-2-oxopentanoate
SYSTEMATIC NAME: sodium 4-methyl-2-oxidanylidene-pentanoate
MOLECULAR FORMULA: C6H9NaO3
MOLECULAR WEIGHT: 152.12363
SMILES: CC(C)CC(=O)C(=O)[O-].[Na+]
Structure:
CAS RN: 452955-88-3
CAS Name: zirconium dihydride
OPENEYE Name: zirconium dihydride
IUPAC Name: zirconium dihydride
SYSTEMATIC NAME: zirconium dihydride
MOLECULAR FORMULA: H2Zr
MOLECULAR WEIGHT: 93.23988
SMILES: [ZrH2]
Structure:
CAS RN: 6636-97-1
CAS Name: 3-methyl-2-(7H-purin-6-ylamino)butanoic acid
OPENEYE Name: 3-methyl-2-(7H-purin-6-ylamino)butanoic acid
IUPAC Name: 3-methyl-2-(7H-purin-6-ylamino)butanoic acid
SYSTEMATIC NAME: 3-methyl-2-(7H-purin-6-ylamino)butanoic acid
MOLECULAR FORMULA: C10H13N5O2
MOLECULAR WEIGHT: 235.24252
SMILES: CC(C)C(C(=O)O)NC1=NC=NC2=C1NC=N2
Structure:
CAS RN: 117294-21-0
CAS Name: 8-bromo-3,4-dihydro-1H-naphthalen-2-one
OPENEYE Name: 8-bromotetralin-2-one
IUPAC Name: 8-bromo-3,4-dihydro-1H-naphthalen-2-one
SYSTEMATIC NAME: 8-bromanyl-3,4-dihydro-1H-naphthalen-2-one
MOLECULAR FORMULA: C10H9BrO
MOLECULAR WEIGHT: 225.08186
SMILES: C1CC2=C(CC1=O)C(=CC=C2)Br
Structure:
CAS RN: 5620-64-4
CAS Name: 1-(4-bromo-2,6-difluorophenoxy)-3-(1-pyrrolidinyl)-2-propanol
OPENEYE Name: 1-(4-bromo-2,6-difluoro-phenoxy)-3-pyrrolidin-1-yl-propan-2-ol
IUPAC Name: 1-(4-bromo-2,6-difluorophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
SYSTEMATIC NAME: 1-[4-bromanyl-2,6-bis(fluoranyl)phenoxy]-3-pyrrolidin-1-yl-propan-2-ol
MOLECULAR FORMULA: C13H16BrF2NO2
MOLECULAR WEIGHT: 336.172446
SMILES: C1CCN(C1)CC(COC2=C(C=C(C=C2F)Br)F)O
Structure:
CAS RN: 7735-43-5
CAS Name: eicosane-1,20-diol
OPENEYE Name: icosane-1,20-diol
IUPAC Name: icosane-1,20-diol
SYSTEMATIC NAME: icosane-1,20-diol
MOLECULAR FORMULA: C20H42O2
MOLECULAR WEIGHT: 314.54628
SMILES: C(CCCCCCCCCCO)CCCCCCCCCO
Structure:
CAS RN: 34425-86-0
CAS Name: 2-[[(4-methoxyphenyl)-oxomethyl]amino]benzoate
OPENEYE Name: 2-[(4-methoxybenzoyl)amino]benzoate
IUPAC Name: 2-[(4-methoxybenzoyl)amino]benzoate
SYSTEMATIC NAME: 2-[(4-methoxyphenyl)carbonylamino]benzoate
MOLECULAR FORMULA: C15H12NO4-
MOLECULAR WEIGHT: 270.26008
SMILES: COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)[O-]
Structure:
CAS RN: 129188-99-4
CAS Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
OPENEYE Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol
IUPAC Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
SYSTEMATIC NAME: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol
MOLECULAR FORMULA: C21H26O2
MOLECULAR WEIGHT: 310.42994
SMILES: CC1CC(CC(C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)(C)C
Structure:
CAS RN: 324027-35-2
CAS Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
OPENEYE Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol
IUPAC Name: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
SYSTEMATIC NAME: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol
MOLECULAR FORMULA: C21H26O2
MOLECULAR WEIGHT: 310.42994
SMILES: CC1CC(CC(C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)(C)C
Structure:
CAS RN: 779-71-5
CAS Name: 2-chloro-5-(trifluoromethyl)benzenesulfonamide
OPENEYE Name: 2-chloro-5-(trifluoromethyl)benzenesulfonamide
IUPAC Name: 2-chloro-5-(trifluoromethyl)benzenesulfonamide
SYSTEMATIC NAME: 2-chloranyl-5-(trifluoromethyl)benzenesulfonamide
MOLECULAR FORMULA: C7H5ClF3NO2S
MOLECULAR WEIGHT: 259.63331
SMILES: C1=CC(=C(C=C1C(F)(F)F)S(=O)(=O)N)Cl
Structure:
CAS RN: 135591-00-3
CAS Name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
OPENEYE Name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
IUPAC Name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SYSTEMATIC NAME: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
MOLECULAR FORMULA: C12H10Cl2N2O4
MOLECULAR WEIGHT: 317.1248
SMILES: CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=O)O
Structure:
CAS RN: 5651-88-7
CAS Name: (prop-2-ynylthio)benzene
OPENEYE Name: prop-2-ynylsulfanylbenzene
IUPAC Name: prop-2-ynylsulfanylbenzene
SYSTEMATIC NAME: prop-2-ynylsulfanylbenzene
MOLECULAR FORMULA: C9H8S
MOLECULAR WEIGHT: 148.22482
SMILES: C#CCSC1=CC=CC=C1
Structure:
CAS RN: 93863-88-8
CAS Name: 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: 2-[(5-bromanyl-6-chloranyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C14H15BrClNO6
MOLECULAR WEIGHT: 408.629
SMILES: C1=C2C(=CC(=C1Br)Cl)NC=C2OC3C(C(C(C(O3)CO)O)O)O
Structure:
CAS RN: 21403-26-9
CAS Name: 3-chloro-N-(thiophen-2-ylmethyl)propanamide
OPENEYE Name: 3-chloro-N-(2-thienylmethyl)propanamide
IUPAC Name: 3-chloro-N-(thiophen-2-ylmethyl)propanamide
SYSTEMATIC NAME: 3-chloranyl-N-(thiophen-2-ylmethyl)propanamide
MOLECULAR FORMULA: C8H10ClNOS
MOLECULAR WEIGHT: 203.6891
SMILES: C1=CSC(=C1)CNC(=O)CCCl
Structure:
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