CAS RN: 412922-07-7
CAS Name: 2-[[2-(2,3-dimethylanilino)-2-oxoethyl]thio]acetate
OPENEYE Name: 2-[2-(2,3-dimethylanilino)-2-oxo-ethyl]sulfanylacetate
IUPAC Name: 2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetate
SYSTEMATIC NAME: 2-[2-[(2,3-dimethylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylethanoate
MOLECULAR FORMULA: C12H14NO3S-
MOLECULAR WEIGHT: 252.30946
SMILES: CC1=C(C(=CC=C1)NC(=O)CSCC(=O)[O-])C
Structure:
CAS RN: 36855-10-4
CAS Name: 2-(5-thiophen-2-yl-2-tetrazolyl)acetate
OPENEYE Name: 2-[5-(2-thienyl)tetrazol-2-yl]acetate
IUPAC Name: 2-(5-thiophen-2-yltetrazol-2-yl)acetate
SYSTEMATIC NAME: 2-(5-thiophen-2-yl-1,2,3,4-tetrazol-2-yl)ethanoate
MOLECULAR FORMULA: C7H5N4O2S-
MOLECULAR WEIGHT: 209.2052
SMILES: C1=CSC(=C1)C2=NN(N=N2)CC(=O)[O-]
Structure:
CAS RN: 436087-05-7
CAS Name: 2-[2-[2-(methylamino)-2-oxoethyl]-1-benzimidazolyl]acetate
OPENEYE Name: 2-[2-[2-(methylamino)-2-oxo-ethyl]benzimidazol-1-yl]acetate
IUPAC Name: 2-[2-[2-(methylamino)-2-oxoethyl]benzimidazol-1-yl]acetate
SYSTEMATIC NAME: 2-[2-[2-(methylamino)-2-oxidanylidene-ethyl]benzimidazol-1-yl]ethanoate
MOLECULAR FORMULA: C12H12N3O3-
MOLECULAR WEIGHT: 246.24198
SMILES: CNC(=O)CC1=NC2=CC=CC=C2N1CC(=O)[O-]
Structure:
CAS RN: 436093-24-2
CAS Name: 4-[[sulfanylidene-(thiophen-2-ylmethylamino)methyl]amino]benzoate
OPENEYE Name: 4-(2-thienylmethylcarbamothioylamino)benzoate
IUPAC Name: 4-(thiophen-2-ylmethylcarbamothioylamino)benzoate
SYSTEMATIC NAME: 4-(thiophen-2-ylmethylcarbamothioylamino)benzoate
MOLECULAR FORMULA: C13H11N2O2S2-
MOLECULAR WEIGHT: 291.36864
SMILES: C1=CSC(=C1)CNC(=S)NC2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 436093-40-2
CAS Name: 2-(3-methylphenyl)-3-oxo-1H-isoindole-4-carboxylate
OPENEYE Name: 2-(m-tolyl)-3-oxo-isoindoline-4-carboxylate
IUPAC Name: 2-(3-methylphenyl)-3-oxo-1H-isoindole-4-carboxylate
SYSTEMATIC NAME: 2-(3-methylphenyl)-3-oxidanylidene-1H-isoindole-4-carboxylate
MOLECULAR FORMULA: C16H12NO3-
MOLECULAR WEIGHT: 266.27138
SMILES: CC1=CC(=CC=C1)N2CC3=CC=CC(=C3C2=O)C(=O)[O-]
Structure:
CAS RN: 54788-38-4
CAS Name: 2-chloro-4-methoxy-1-methylbenzene
OPENEYE Name: 2-chloro-4-methoxy-1-methyl-benzene
IUPAC Name: 2-chloro-4-methoxy-1-methylbenzene
SYSTEMATIC NAME: 2-chloranyl-4-methoxy-1-methyl-benzene
MOLECULAR FORMULA: C8H9ClO
MOLECULAR WEIGHT: 156.60946
SMILES: CC1=C(C=C(C=C1)OC)Cl
Structure:
CAS RN: 39959-54-1
CAS Name: (3-bromophenyl)methylammonium
OPENEYE Name: (3-bromophenyl)methylammonium
IUPAC Name: (3-bromophenyl)methylazanium
SYSTEMATIC NAME: (3-bromophenyl)methylazanium
MOLECULAR FORMULA: C7H9BrN+
MOLECULAR WEIGHT: 187.05706
SMILES: C1=CC(=CC(=C1)Br)C[NH3+]
Structure:
CAS RN: 85118-06-5
CAS Name: (2,5-difluorophenyl)methylammonium
OPENEYE Name: (2,5-difluorophenyl)methylammonium
IUPAC Name: (2,5-difluorophenyl)methylazanium
SYSTEMATIC NAME: [2,5-bis(fluoranyl)phenyl]methylazanium
MOLECULAR FORMULA: C7H8F2N+
MOLECULAR WEIGHT: 144.141926
SMILES: C1=CC(=C(C=C1F)C[NH3+])F
Structure:
CAS RN: 2785-98-0
CAS Name: 2,5-dimethoxybenzoate
OPENEYE Name: 2,5-dimethoxybenzoate
IUPAC Name: 2,5-dimethoxybenzoate
SYSTEMATIC NAME: 2,5-dimethoxybenzoate
MOLECULAR FORMULA: C9H9O4-
MOLECULAR WEIGHT: 181.16536
SMILES: COC1=CC(=C(C=C1)OC)C(=O)[O-]
Structure:
CAS RN: 2154-68-9
CAS Name: (3S)-1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinecarboxylate
OPENEYE Name: (3S)-1-hydroxy-2,2,5,5-tetramethyl-pyrrolidine-3-carboxylate
IUPAC Name: (3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3S)-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C9H16NO3-
MOLECULAR WEIGHT: 186.22824
SMILES: CC1(C[C@@H](C(N1O)(C)C)C(=O)[O-])C
Structure:
CAS RN: 2154-68-9
CAS Name: (3R)-1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinecarboxylate
OPENEYE Name: (3R)-1-hydroxy-2,2,5,5-tetramethyl-pyrrolidine-3-carboxylate
IUPAC Name: (3R)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3R)-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C9H16NO3-
MOLECULAR WEIGHT: 186.22824
SMILES: CC1(C[C@H](C(N1O)(C)C)C(=O)[O-])C
Structure:
CAS RN: 24966-39-0
CAS Name: 2,6-dichlorobenzenethiolate
OPENEYE Name: 2,6-dichlorobenzenethiolate
IUPAC Name: 2,6-dichlorobenzenethiolate
SYSTEMATIC NAME: 2,6-bis(chloranyl)benzenethiolate
MOLECULAR FORMULA: C6H3Cl2S-
MOLECULAR WEIGHT: 178.05902
SMILES: C1=CC(=C(C(=C1)Cl)[S-])Cl
Structure:
CAS RN: 10606-72-1
CAS Name: (2R)-2-hydroxy-2-phenylacetic acid ethyl ester
OPENEYE Name: ethyl (2R)-2-hydroxy-2-phenyl-acetate
IUPAC Name: ethyl (2R)-2-hydroxy-2-phenylacetate
SYSTEMATIC NAME: ethyl (2R)-2-oxidanyl-2-phenyl-ethanoate
MOLECULAR FORMULA: C10H12O3
MOLECULAR WEIGHT: 180.20048
SMILES: CCOC(=O)[C@@H](C1=CC=CC=C1)O
Structure:
CAS RN: 6712-98-7
CAS Name: bis(2-hydroxyethyl)-[(2R)-2-hydroxypropyl]ammonium
OPENEYE Name: bis(2-hydroxyethyl)-[(2R)-2-hydroxypropyl]ammonium
IUPAC Name: bis(2-hydroxyethyl)-[(2R)-2-hydroxypropyl]azanium
SYSTEMATIC NAME: bis(2-hydroxyethyl)-[(2R)-2-oxidanylpropyl]azanium
MOLECULAR FORMULA: C7H18NO3+
MOLECULAR WEIGHT: 164.22272
SMILES: C[C@H](C[NH+](CCO)CCO)O
Structure:
CAS RN: 6712-98-7
CAS Name: bis(2-hydroxyethyl)-[(2S)-2-hydroxypropyl]ammonium
OPENEYE Name: bis(2-hydroxyethyl)-[(2S)-2-hydroxypropyl]ammonium
IUPAC Name: bis(2-hydroxyethyl)-[(2S)-2-hydroxypropyl]azanium
SYSTEMATIC NAME: bis(2-hydroxyethyl)-[(2S)-2-oxidanylpropyl]azanium
MOLECULAR FORMULA: C7H18NO3+
MOLECULAR WEIGHT: 164.22272
SMILES: C[C@@H](C[NH+](CCO)CCO)O
Structure:
CAS RN: 5465-63-4
CAS Name: (2-bromophenyl)methylammonium
OPENEYE Name: (2-bromophenyl)methylammonium
IUPAC Name: (2-bromophenyl)methylazanium
SYSTEMATIC NAME: (2-bromophenyl)methylazanium
MOLECULAR FORMULA: C7H9BrN+
MOLECULAR WEIGHT: 187.05706
SMILES: C1=CC=C(C(=C1)C[NH3+])Br
Structure:
CAS RN: 73579-08-5
CAS Name: methyl-(1-methyl-4-piperidin-1-iumyl)ammonium
OPENEYE Name: methyl-(1-methylpiperidin-1-ium-4-yl)ammonium
IUPAC Name: methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SYSTEMATIC NAME: methyl-(1-methylpiperidin-1-ium-4-yl)azanium
MOLECULAR FORMULA: C7H18N2+2
MOLECULAR WEIGHT: 130.23122
SMILES: C[NH2+]C1CC[NH+](CC1)C
Structure:
CAS RN: 19968-85-5
CAS Name: (1-hydroxycyclohexyl)methylammonium
OPENEYE Name: (1-hydroxycyclohexyl)methylammonium
IUPAC Name: (1-hydroxycyclohexyl)methylazanium
SYSTEMATIC NAME: (1-oxidanylcyclohexyl)methylazanium
MOLECULAR FORMULA: C7H16NO+
MOLECULAR WEIGHT: 130.20804
SMILES: C1CCC(CC1)(C[NH3+])O
Structure:
CAS RN: 4165-96-2
CAS Name: 3-phenylpentanedioate
OPENEYE Name: 3-phenylpentanedioate
IUPAC Name: 3-phenylpentanedioate
SYSTEMATIC NAME: 3-phenylpentanedioate
MOLECULAR FORMULA: C11H10O4-2
MOLECULAR WEIGHT: 206.1947
SMILES: C1=CC=C(C=C1)C(CC(=O)[O-])CC(=O)[O-]
Structure:
CAS RN: 4251-21-2
CAS Name: 3-[4-(2-carboxylatoethyl)phenyl]propanoate
OPENEYE Name: 3-[4-(2-carboxylatoethyl)phenyl]propanoate
IUPAC Name: 3-[4-(2-carboxylatoethyl)phenyl]propanoate
SYSTEMATIC NAME: 3-[4-(3-oxidanidyl-3-oxidanylidene-propyl)phenyl]propanoate
MOLECULAR FORMULA: C12H12O4-2
MOLECULAR WEIGHT: 220.22128
SMILES: C1=CC(=CC=C1CCC(=O)[O-])CCC(=O)[O-]
Structure:
CAS RN: 10351-19-6
CAS Name: 2-(pyridin-4-ylthio)acetate
OPENEYE Name: 2-(4-pyridylsulfanyl)acetate
IUPAC Name: 2-pyridin-4-ylsulfanylacetate
SYSTEMATIC NAME: 2-pyridin-4-ylsulfanylethanoate
MOLECULAR FORMULA: C7H6NO2S-
MOLECULAR WEIGHT: 168.19304
SMILES: C1=CN=CC=C1SCC(=O)[O-]
Structure:
CAS RN: 38985-79-4
CAS Name: 2-acetamido-5-bromobenzoate
OPENEYE Name: 2-acetamido-5-bromo-benzoate
IUPAC Name: 2-acetamido-5-bromobenzoate
SYSTEMATIC NAME: 2-acetamido-5-bromanyl-benzoate
MOLECULAR FORMULA: C9H7BrNO3-
MOLECULAR WEIGHT: 257.06078
SMILES: CC(=O)NC1=C(C=C(C=C1)Br)C(=O)[O-]
Structure:
CAS RN: 22888-51-3
CAS Name: (2R)-2-ammonio-3-(2-methylphenyl)propanoate
OPENEYE Name: (2R)-2-azaniumyl-3-(o-tolyl)propanoate
IUPAC Name: (2R)-2-azaniumyl-3-(2-methylphenyl)propanoate
SYSTEMATIC NAME: (2R)-2-azaniumyl-3-(2-methylphenyl)propanoate
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: CC1=CC=CC=C1C[C@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 22888-51-3
CAS Name: (2S)-2-ammonio-3-(2-methylphenyl)propanoate
OPENEYE Name: (2S)-2-azaniumyl-3-(o-tolyl)propanoate
IUPAC Name: (2S)-2-azaniumyl-3-(2-methylphenyl)propanoate
SYSTEMATIC NAME: (2S)-2-azaniumyl-3-(2-methylphenyl)propanoate
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: CC1=CC=CC=C1C[C@@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 59850-51-0
CAS Name: (2R,3R)-2-ammonio-3-phenylbutanoate
OPENEYE Name: (2R,3R)-2-azaniumyl-3-phenyl-butanoate
IUPAC Name: (2R,3R)-2-azaniumyl-3-phenylbutanoate
SYSTEMATIC NAME: (2R,3R)-2-azaniumyl-3-phenyl-butanoate
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: C[C@H](C1=CC=CC=C1)[C@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 59850-51-0
CAS Name: (2S,3R)-2-ammonio-3-phenylbutanoate
OPENEYE Name: (2S,3R)-2-azaniumyl-3-phenyl-butanoate
IUPAC Name: (2S,3R)-2-azaniumyl-3-phenylbutanoate
SYSTEMATIC NAME: (2S,3R)-2-azaniumyl-3-phenyl-butanoate
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: C[C@H](C1=CC=CC=C1)[C@@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 212757-13-6
CAS Name: (2S,3R)-2-ammonio-3-hydroxy-4,4-dimethylpentanoate
OPENEYE Name: (2S,3R)-2-azaniumyl-3-hydroxy-4,4-dimethyl-pentanoate
IUPAC Name: (2S,3R)-2-azaniumyl-3-hydroxy-4,4-dimethylpentanoate
SYSTEMATIC NAME: (2S,3R)-2-azaniumyl-4,4-dimethyl-3-oxidanyl-pentanoate
MOLECULAR FORMULA: C7H15NO3
MOLECULAR WEIGHT: 161.1989
SMILES: CC(C)(C)[C@H]([C@@H](C(=O)[O-])[NH3+])O
Structure:
CAS RN: 4282-29-5
CAS Name: thiophene-3,4-dicarboxylate
OPENEYE Name: thiophene-3,4-dicarboxylate
IUPAC Name: thiophene-3,4-dicarboxylate
SYSTEMATIC NAME: thiophene-3,4-dicarboxylate
MOLECULAR FORMULA: C6H2O4S-2
MOLECULAR WEIGHT: 170.14268
SMILES: C1=C(C(=CS1)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 60278-98-0
CAS Name: [(2R)-2,3-dihydroxypropyl]-methyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl-[(2R)-2,3-dihydroxypropyl]-methyl-ammonium
IUPAC Name: benzyl-[(2R)-2,3-dihydroxypropyl]-methylazanium
SYSTEMATIC NAME: [(2R)-2,3-bis(oxidanyl)propyl]-methyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C11H18NO2+
MOLECULAR WEIGHT: 196.26612
SMILES: C[NH+](CC1=CC=CC=C1)C[C@H](CO)O
Structure:
CAS RN: 60278-98-0
CAS Name: [(2S)-2,3-dihydroxypropyl]-methyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl-[(2S)-2,3-dihydroxypropyl]-methyl-ammonium
IUPAC Name: benzyl-[(2S)-2,3-dihydroxypropyl]-methylazanium
SYSTEMATIC NAME: [(2S)-2,3-bis(oxidanyl)propyl]-methyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C11H18NO2+
MOLECULAR WEIGHT: 196.26612
SMILES: C[NH+](CC1=CC=CC=C1)C[C@@H](CO)O
Structure:
CAS RN: 2224-00-2
CAS Name: 2-ethoxy-1-naphthalenecarboxylate
OPENEYE Name: 2-ethoxynaphthalene-1-carboxylate
IUPAC Name: 2-ethoxynaphthalene-1-carboxylate
SYSTEMATIC NAME: 2-ethoxynaphthalene-1-carboxylate
MOLECULAR FORMULA: C13H11O3-
MOLECULAR WEIGHT: 215.22464
SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)[O-]
Structure:
CAS RN: 102735-53-5
CAS Name: (2S)-2-amino-3-cyclopropylpropanoic acid
OPENEYE Name: (2S)-2-amino-3-cyclopropyl-propanoic acid
IUPAC Name: (2S)-2-amino-3-cyclopropylpropanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-cyclopropyl-propanoic acid
MOLECULAR FORMULA: C6H11NO2
MOLECULAR WEIGHT: 129.15704
SMILES: C1CC1C[C@@H](C(=O)O)N
Structure:
CAS RN: 2557-78-0
CAS Name: 2-fluorobenzenethiolate
OPENEYE Name: 2-fluorobenzenethiolate
IUPAC Name: 2-fluorobenzenethiolate
SYSTEMATIC NAME: 2-fluoranylbenzenethiolate
MOLECULAR FORMULA: C6H4FS-
MOLECULAR WEIGHT: 127.159363
SMILES: C1=CC=C(C(=C1)F)[S-]
Structure:
CAS RN: 41421-28-7
CAS Name: 5-(3-chlorophenyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
OPENEYE Name: 5-(3-chlorophenyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
IUPAC Name: 5-(3-chlorophenyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SYSTEMATIC NAME: 5-(3-chlorophenyl)-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
MOLECULAR FORMULA: C7H4ClN4-
MOLECULAR WEIGHT: 179.58646
SMILES: C1=CC(=CC(=C1)Cl)C2=NN=N[N-]2
Structure:
CAS RN: 1135-67-7
CAS Name: 1-phenyl-1-cyclohexanecarboxylate
OPENEYE Name: 1-phenylcyclohexanecarboxylate
IUPAC Name: 1-phenylcyclohexane-1-carboxylate
SYSTEMATIC NAME: 1-phenylcyclohexane-1-carboxylate
MOLECULAR FORMULA: C13H15O2-
MOLECULAR WEIGHT: 203.257
SMILES: C1CCC(CC1)(C2=CC=CC=C2)C(=O)[O-]
Structure:
CAS RN: 6320-03-2
CAS Name: 2-chlorobenzenethiolate
OPENEYE Name: 2-chlorobenzenethiolate
IUPAC Name: 2-chlorobenzenethiolate
SYSTEMATIC NAME: 2-chloranylbenzenethiolate
MOLECULAR FORMULA: C6H4ClS-
MOLECULAR WEIGHT: 143.61396
SMILES: C1=CC=C(C(=C1)[S-])Cl
Structure:
CAS RN: 7149-10-2
CAS Name: (4-hydroxy-3-methoxyphenyl)methylammonium
OPENEYE Name: (4-hydroxy-3-methoxy-phenyl)methylammonium
IUPAC Name: (4-hydroxy-3-methoxyphenyl)methylazanium
SYSTEMATIC NAME: (3-methoxy-4-oxidanyl-phenyl)methylazanium
MOLECULAR FORMULA: C8H12NO2+
MOLECULAR WEIGHT: 154.18638
SMILES: COC1=C(C=CC(=C1)C[NH3+])O
Structure:
CAS RN: 140-77-2
CAS Name: 3-cyclopentylpropanoate
OPENEYE Name: 3-cyclopentylpropanoate
IUPAC Name: 3-cyclopentylpropanoate
SYSTEMATIC NAME: 3-cyclopentylpropanoate
MOLECULAR FORMULA: C8H13O2-
MOLECULAR WEIGHT: 141.18762
SMILES: C1CCC(C1)CCC(=O)[O-]
Structure:
CAS RN: 6436-90-4
CAS Name: (2-ethoxy-2-oxoethyl)-(phenylmethyl)ammonium
OPENEYE Name: benzyl-(2-ethoxy-2-oxo-ethyl)ammonium
IUPAC Name: benzyl-(2-ethoxy-2-oxoethyl)azanium
SYSTEMATIC NAME: (2-ethoxy-2-oxidanylidene-ethyl)-(phenylmethyl)azanium
MOLECULAR FORMULA: C11H16NO2+
MOLECULAR WEIGHT: 194.25024
SMILES: CCOC(=O)C[NH2+]CC1=CC=CC=C1
Structure:
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