CAS RN: 53558-93-3
CAS Name: (2R)-5-oxo-2-oxolanecarboxylate
OPENEYE Name: (2R)-5-oxotetrahydrofuran-2-carboxylate
IUPAC Name: (2R)-5-oxooxolane-2-carboxylate
SYSTEMATIC NAME: (2R)-5-oxidanylideneoxolane-2-carboxylate
MOLECULAR FORMULA: C5H5O4-
MOLECULAR WEIGHT: 129.0908
SMILES: C1CC(=O)O[C@H]1C(=O)[O-]
Structure:
CAS RN: 55516-54-6
CAS Name: (2S)-2-ammonio-3-(1-naphthalenyl)propanoate
OPENEYE Name: (2S)-2-azaniumyl-3-(1-naphthyl)propanoate
IUPAC Name: (2S)-2-azaniumyl-3-naphthalen-1-ylpropanoate
SYSTEMATIC NAME: (2S)-2-azaniumyl-3-naphthalen-1-yl-propanoate
MOLECULAR FORMULA: C13H13NO2
MOLECULAR WEIGHT: 215.24782
SMILES: C1=CC=C2C(=C1)C=CC=C2C[C@@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 2169-87-1
CAS Name: naphthalene-2,3-dicarboxylate
OPENEYE Name: naphthalene-2,3-dicarboxylate
IUPAC Name: naphthalene-2,3-dicarboxylate
SYSTEMATIC NAME: naphthalene-2,3-dicarboxylate
MOLECULAR FORMULA: C12H6O4-2
MOLECULAR WEIGHT: 214.17364
SMILES: C1=CC=C2C=C(C(=CC2=C1)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 16135-43-6
CAS Name: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
OPENEYE Name: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
IUPAC Name: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SYSTEMATIC NAME: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
MOLECULAR FORMULA: C12H18NO2+
MOLECULAR WEIGHT: 208.27682
SMILES: C[NH+]1CCC2=CC(=C(C=C2C1)OC)OC
Structure:
CAS RN: 480-67-1
CAS Name: 2,6-dihydroxy-4-methylbenzoate
OPENEYE Name: 2,6-dihydroxy-4-methyl-benzoate
IUPAC Name: 2,6-dihydroxy-4-methylbenzoate
SYSTEMATIC NAME: 4-methyl-2,6-bis(oxidanyl)benzoate
MOLECULAR FORMULA: C8H7O4-
MOLECULAR WEIGHT: 167.13878
SMILES: CC1=CC(=C(C(=C1)O)C(=O)[O-])O
Structure:
CAS RN: 6112-76-1
CAS Name: 7H-purine-6-thiolate
OPENEYE Name: 7H-purine-6-thiolate
IUPAC Name: 7H-purine-6-thiolate
SYSTEMATIC NAME: 7H-purine-6-thiolate
MOLECULAR FORMULA: C5H3N4S-
MOLECULAR WEIGHT: 151.16912
SMILES: C1=NC2=C(N1)C(=NC=N2)[S-]
Structure:
CAS RN: 7533-40-6
CAS Name: [(2S)-1-hydroxy-4-methylpentan-2-yl]ammonium
OPENEYE Name: [(1S)-1-(hydroxymethyl)-3-methyl-butyl]ammonium
IUPAC Name: [(2S)-1-hydroxy-4-methylpentan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-4-methyl-1-oxidanyl-pentan-2-yl]azanium
MOLECULAR FORMULA: C6H16NO+
MOLECULAR WEIGHT: 118.19734
SMILES: CC(C)C[C@@H](CO)[NH3+]
Structure:
CAS RN: 2577-46-0
CAS Name: [(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]ammonium
OPENEYE Name: [(1R,2S)-1-methoxycarbonyl-2-methyl-butyl]ammonium
IUPAC Name: [(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium
SYSTEMATIC NAME: [(2R,3S)-1-methoxy-3-methyl-1-oxidanylidene-pentan-2-yl]azanium
MOLECULAR FORMULA: C7H16NO2+
MOLECULAR WEIGHT: 146.20744
SMILES: CC[C@H](C)[C@H](C(=O)OC)[NH3+]
Structure:
CAS RN: 17407-55-5
CAS Name: (2S)-2-hydroxy-3-methylbutanoate
OPENEYE Name: (2S)-2-hydroxy-3-methyl-butanoate
IUPAC Name: (2S)-2-hydroxy-3-methylbutanoate
SYSTEMATIC NAME: (2S)-3-methyl-2-oxidanyl-butanoate
MOLECULAR FORMULA: C5H9O3-
MOLECULAR WEIGHT: 117.12316
SMILES: CC(C)[C@@H](C(=O)[O-])O
Structure:
CAS RN: 13076-19-2
CAS Name: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
OPENEYE Name: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
IUPAC Name: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
SYSTEMATIC NAME: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
MOLECULAR FORMULA: C6H8O4
MOLECULAR WEIGHT: 144.12532
SMILES: C[C@@H]1C(=O)O[C@H](C(=O)O1)C
Structure:
CAS RN: 133622-65-8
CAS Name: 3-amino-2,5,6-trifluorobenzoate
OPENEYE Name: 3-amino-2,5,6-trifluoro-benzoate
IUPAC Name: 3-amino-2,5,6-trifluorobenzoate
SYSTEMATIC NAME: 3-azanyl-2,5,6-tris(fluoranyl)benzoate
MOLECULAR FORMULA: C7H3F3NO2-
MOLECULAR WEIGHT: 190.09943
SMILES: C1=C(C(=C(C(=C1F)F)C(=O)[O-])F)N
Structure:
CAS RN: 13889-98-0
CAS Name: 1-(1-piperazin-4-iumyl)ethanone
OPENEYE Name: 1-piperazin-4-ium-1-ylethanone
IUPAC Name: 1-piperazin-4-ium-1-ylethanone
SYSTEMATIC NAME: 1-piperazin-4-ium-1-ylethanone
MOLECULAR FORMULA: C6H13N2O+
MOLECULAR WEIGHT: 129.18022
SMILES: CC(=O)N1CC[NH2+]CC1
Structure:
CAS RN: 52516-13-9
CAS Name: 2-(2,4-dichlorophenyl)ethylammonium
OPENEYE Name: 2-(2,4-dichlorophenyl)ethylammonium
IUPAC Name: 2-(2,4-dichlorophenyl)ethylazanium
SYSTEMATIC NAME: 2-(2,4-dichlorophenyl)ethylazanium
MOLECULAR FORMULA: C8H10Cl2N+
MOLECULAR WEIGHT: 191.0777
SMILES: C1=CC(=C(C=C1Cl)Cl)CC[NH3+]
Structure:
CAS RN: 57105-50-7
CAS Name: (2R)-2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2R)-2-[2-(1H-indol-3-yl)ethanoylamino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C19H18N2O3
MOLECULAR WEIGHT: 322.35782
SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32
Structure:
CAS RN: 13078-79-0
CAS Name: 2-(3-chlorophenyl)ethylammonium
OPENEYE Name: 2-(3-chlorophenyl)ethylammonium
IUPAC Name: 2-(3-chlorophenyl)ethylazanium
SYSTEMATIC NAME: 2-(3-chlorophenyl)ethylazanium
MOLECULAR FORMULA: C8H11ClN+
MOLECULAR WEIGHT: 156.63264
SMILES: C1=CC(=CC(=C1)Cl)CC[NH3+]
Structure:
CAS RN: 52130-17-3
CAS Name: 3-amino-2-methylbenzoate
OPENEYE Name: 3-amino-2-methyl-benzoate
IUPAC Name: 3-amino-2-methylbenzoate
SYSTEMATIC NAME: 3-azanyl-2-methyl-benzoate
MOLECULAR FORMULA: C8H8NO2-
MOLECULAR WEIGHT: 150.15462
SMILES: CC1=C(C=CC=C1N)C(=O)[O-]
Structure:
CAS RN: 26782-71-8
CAS Name: (2R)-2-amino-3,3-dimethylbutanoic acid
OPENEYE Name: (2R)-2-amino-3,3-dimethyl-butanoic acid
IUPAC Name: (2R)-2-amino-3,3-dimethylbutanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-3,3-dimethyl-butanoic acid
MOLECULAR FORMULA: C6H13NO2
MOLECULAR WEIGHT: 131.17292
SMILES: CC(C)(C)[C@H](C(=O)O)N
Structure:
CAS RN: 102936-05-0
CAS Name: (2S)-2-[anilino(oxo)methoxy]propanoate
OPENEYE Name: (2S)-2-(phenylcarbamoyloxy)propanoate
IUPAC Name: (2S)-2-(phenylcarbamoyloxy)propanoate
SYSTEMATIC NAME: (2S)-2-(phenylcarbamoyloxy)propanoate
MOLECULAR FORMULA: C10H10NO4-
MOLECULAR WEIGHT: 208.1907
SMILES: C[C@@H](C(=O)[O-])OC(=O)NC1=CC=CC=C1
Structure:
CAS RN: 114446-55-8
CAS Name: (1S)-1-(2-bromophenyl)ethanol
OPENEYE Name: (1S)-1-(2-bromophenyl)ethanol
IUPAC Name: (1S)-1-(2-bromophenyl)ethanol
SYSTEMATIC NAME: (1S)-1-(2-bromophenyl)ethanol
MOLECULAR FORMULA: C8H9BrO
MOLECULAR WEIGHT: 201.06046
SMILES: C[C@@H](C1=CC=CC=C1Br)O
Structure:
CAS RN: 52356-01-1
CAS Name: 2-hydrazinylbenzoate
OPENEYE Name: 2-hydrazinobenzoate
IUPAC Name: 2-hydrazinylbenzoate
SYSTEMATIC NAME: 2-diazanylbenzoate
MOLECULAR FORMULA: C7H7N2O2-
MOLECULAR WEIGHT: 151.14268
SMILES: C1=CC=C(C(=C1)C(=O)[O-])NN
Structure:
CAS RN: 59210-61-6
CAS Name: 4-chloro-3-(dimethylsulfamoyl)benzoate
OPENEYE Name: 4-chloro-3-(dimethylsulfamoyl)benzoate
IUPAC Name: 4-chloro-3-(dimethylsulfamoyl)benzoate
SYSTEMATIC NAME: 4-chloranyl-3-(dimethylsulfamoyl)benzoate
MOLECULAR FORMULA: C9H9ClNO4S-
MOLECULAR WEIGHT: 262.69006
SMILES: CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)[O-])Cl
Structure:
CAS RN: 53562-86-0
CAS Name: (3S)-3-hydroxybutanoic acid methyl ester
OPENEYE Name: methyl (3S)-3-hydroxybutanoate
IUPAC Name: methyl (3S)-3-hydroxybutanoate
SYSTEMATIC NAME: methyl (3S)-3-oxidanylbutanoate
MOLECULAR FORMULA: C5H10O3
MOLECULAR WEIGHT: 118.1311
SMILES: C[C@@H](CC(=O)OC)O
Structure:
CAS RN: 56816-01-4
CAS Name: (3S)-3-hydroxybutanoic acid ethyl ester
OPENEYE Name: ethyl (3S)-3-hydroxybutanoate
IUPAC Name: ethyl (3S)-3-hydroxybutanoate
SYSTEMATIC NAME: ethyl (3S)-3-oxidanylbutanoate
MOLECULAR FORMULA: C6H12O3
MOLECULAR WEIGHT: 132.15768
SMILES: CCOC(=O)C[C@H](C)O
Structure:
CAS RN: 75614-84-5
CAS Name: [(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]ammonium
OPENEYE Name: [(1R)-1-(hydroxymethyl)-2-(1H-imidazol-5-yl)ethyl]ammonium
IUPAC Name: [(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2R)-1-(1H-imidazol-5-yl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C6H12N3O+
MOLECULAR WEIGHT: 142.17898
SMILES: C1=C(NC=N1)C[C@H](CO)[NH3+]
Structure:
CAS RN: 1596-64-1
CAS Name: [(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]ammonium
OPENEYE Name: [(1S)-1-(hydroxymethyl)-2-(1H-imidazol-5-yl)ethyl]ammonium
IUPAC Name: [(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-1-(1H-imidazol-5-yl)-3-oxidanyl-propan-2-yl]azanium
MOLECULAR FORMULA: C6H12N3O+
MOLECULAR WEIGHT: 142.17898
SMILES: C1=C(NC=N1)C[C@@H](CO)[NH3+]
Structure:
CAS RN: 90325-47-6
CAS Name: (2S,3R)-hexane-1,2,3-triol
OPENEYE Name: (2S,3R)-hexane-1,2,3-triol
IUPAC Name: (2S,3R)-hexane-1,2,3-triol
SYSTEMATIC NAME: (2S,3R)-hexane-1,2,3-triol
MOLECULAR FORMULA: C6H14O3
MOLECULAR WEIGHT: 134.17356
SMILES: CCC[C@H]([C@H](CO)O)O
Structure:
CAS RN: 90325-47-6
CAS Name: (2S,3S)-hexane-1,2,3-triol
OPENEYE Name: (2S,3S)-hexane-1,2,3-triol
IUPAC Name: (2S,3S)-hexane-1,2,3-triol
SYSTEMATIC NAME: (2S,3S)-hexane-1,2,3-triol
MOLECULAR FORMULA: C6H14O3
MOLECULAR WEIGHT: 134.17356
SMILES: CCC[C@@H]([C@H](CO)O)O
Structure:
CAS RN: 90325-47-6
CAS Name: (2R,3R)-hexane-1,2,3-triol
OPENEYE Name: (2R,3R)-hexane-1,2,3-triol
IUPAC Name: (2R,3R)-hexane-1,2,3-triol
SYSTEMATIC NAME: (2R,3R)-hexane-1,2,3-triol
MOLECULAR FORMULA: C6H14O3
MOLECULAR WEIGHT: 134.17356
SMILES: CCC[C@H]([C@@H](CO)O)O
Structure:
CAS RN: 90325-47-6
CAS Name: (2R,3S)-hexane-1,2,3-triol
OPENEYE Name: (2R,3S)-hexane-1,2,3-triol
IUPAC Name: (2R,3S)-hexane-1,2,3-triol
SYSTEMATIC NAME: (2R,3S)-hexane-1,2,3-triol
MOLECULAR FORMULA: C6H14O3
MOLECULAR WEIGHT: 134.17356
SMILES: CCC[C@@H]([C@@H](CO)O)O
Structure:
CAS RN: 34338-96-0
CAS Name: (2S,5S)-hexane-2,5-diol
OPENEYE Name: (2S,5S)-hexane-2,5-diol
IUPAC Name: (2S,5S)-hexane-2,5-diol
SYSTEMATIC NAME: (2S,5S)-hexane-2,5-diol
MOLECULAR FORMULA: C6H14O2
MOLECULAR WEIGHT: 118.17416
SMILES: C[C@@H](CC[C@H](C)O)O
Structure:
CAS RN: 36362-97-7
CAS Name: benzene-1,2,3-tricarboxylate
OPENEYE Name: benzene-1,2,3-tricarboxylate
IUPAC Name: benzene-1,2,3-tricarboxylate
SYSTEMATIC NAME: benzene-1,2,3-tricarboxylate
MOLECULAR FORMULA: C9H3O6-3
MOLECULAR WEIGHT: 207.11652
SMILES: C1=CC(=C(C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 93939-74-3
CAS Name: (2R)-2-ammonio-2-(4-fluorophenyl)acetate
OPENEYE Name: (2R)-2-azaniumyl-2-(4-fluorophenyl)acetate
IUPAC Name: (2R)-2-azaniumyl-2-(4-fluorophenyl)acetate
SYSTEMATIC NAME: (2R)-2-azaniumyl-2-(4-fluorophenyl)ethanoate
MOLECULAR FORMULA: C8H8FNO2
MOLECULAR WEIGHT: 169.153023
SMILES: C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])F
Structure:
CAS RN: 19883-57-9
CAS Name: (2S)-2-ammonio-2-(4-fluorophenyl)acetate
OPENEYE Name: (2S)-2-azaniumyl-2-(4-fluorophenyl)acetate
IUPAC Name: (2S)-2-azaniumyl-2-(4-fluorophenyl)acetate
SYSTEMATIC NAME: (2S)-2-azaniumyl-2-(4-fluorophenyl)ethanoate
MOLECULAR FORMULA: C8H8FNO2
MOLECULAR WEIGHT: 169.153023
SMILES: C1=CC(=CC=C1[C@@H](C(=O)[O-])[NH3+])F
Structure:
CAS RN: 2343-27-3
CAS Name: (2R)-2-ammonio-2-(2-fluorophenyl)acetate
OPENEYE Name: (2R)-2-azaniumyl-2-(2-fluorophenyl)acetate
IUPAC Name: (2R)-2-azaniumyl-2-(2-fluorophenyl)acetate
SYSTEMATIC NAME: (2R)-2-azaniumyl-2-(2-fluorophenyl)ethanoate
MOLECULAR FORMULA: C8H8FNO2
MOLECULAR WEIGHT: 169.153023
SMILES: C1=CC=C(C(=C1)[C@H](C(=O)[O-])[NH3+])F
Structure:
CAS RN: 2343-27-3
CAS Name: (2S)-2-ammonio-2-(2-fluorophenyl)acetate
OPENEYE Name: (2S)-2-azaniumyl-2-(2-fluorophenyl)acetate
IUPAC Name: (2S)-2-azaniumyl-2-(2-fluorophenyl)acetate
SYSTEMATIC NAME: (2S)-2-azaniumyl-2-(2-fluorophenyl)ethanoate
MOLECULAR FORMULA: C8H8FNO2
MOLECULAR WEIGHT: 169.153023
SMILES: C1=CC=C(C(=C1)[C@@H](C(=O)[O-])[NH3+])F
Structure:
CAS RN: 6284-80-6
CAS Name: 2-(9H-fluoren-9-yl)acetate
OPENEYE Name: 2-(9H-fluoren-9-yl)acetate
IUPAC Name: 2-(9H-fluoren-9-yl)acetate
SYSTEMATIC NAME: 2-(9H-fluoren-9-yl)ethanoate
MOLECULAR FORMULA: C15H11O2-
MOLECULAR WEIGHT: 223.24664
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)CC(=O)[O-]
Structure:
CAS RN: 5655-61-8
CAS Name: acetic acid [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester
OPENEYE Name: [(1R,2S,4R)-1,7,7-trimethylnorbornan-2-yl] acetate
IUPAC Name: [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate
SYSTEMATIC NAME: [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ethanoate
MOLECULAR FORMULA: C12H20O2
MOLECULAR WEIGHT: 196.286
SMILES: CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C
Structure:
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