CAS RN: 185379-39-9
CAS Name: (2R)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-(2-pyridinyl)propanoate
OPENEYE Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-pyridyl)propanoate
IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-2-ylpropanoate
SYSTEMATIC NAME: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-2-yl-propanoate
MOLECULAR FORMULA: C23H19N2O4-
MOLECULAR WEIGHT: 387.40796
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC=CC=N4)C(=O)[O-]
Structure:
CAS RN: 185379-40-2
CAS Name: (2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-3-(2-pyridinyl)propanoate
OPENEYE Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-pyridyl)propanoate
IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-2-ylpropanoate
SYSTEMATIC NAME: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-2-yl-propanoate
MOLECULAR FORMULA: C23H19N2O4-
MOLECULAR WEIGHT: 387.40796
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=CC=N4)C(=O)[O-]
Structure:
CAS RN: 33286-22-5
CAS Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylammonium
OPENEYE Name: 2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium
IUPAC Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium
SYSTEMATIC NAME: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-azanium
MOLECULAR FORMULA: C22H27N2O4S+
MOLECULAR WEIGHT: 415.52578
SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC
Structure:
CAS RN: 23828-92-4
CAS Name: (2-amino-3,5-dibromophenyl)methyl-(4-hydroxycyclohexyl)ammonium
OPENEYE Name: (2-amino-3,5-dibromo-phenyl)methyl-(4-hydroxycyclohexyl)ammonium
IUPAC Name: (2-amino-3,5-dibromophenyl)methyl-(4-hydroxycyclohexyl)azanium
SYSTEMATIC NAME: [2-azanyl-3,5-bis(bromanyl)phenyl]methyl-(4-oxidanylcyclohexyl)azanium
MOLECULAR FORMULA: C13H19Br2N2O+
MOLECULAR WEIGHT: 379.11076
SMILES: C1CC(CCC1[NH2+]CC2=CC(=CC(=C2N)Br)Br)O
Structure:
CAS RN: 56424-81-8
CAS Name: 2-(2-amino-2-oxoethoxy)benzoate
OPENEYE Name: 2-(2-amino-2-oxo-ethoxy)benzoate
IUPAC Name: 2-(2-amino-2-oxoethoxy)benzoate
SYSTEMATIC NAME: 2-(2-azanyl-2-oxidanylidene-ethoxy)benzoate
MOLECULAR FORMULA: C9H8NO4-
MOLECULAR WEIGHT: 194.16412
SMILES: C1=CC=C(C(=C1)C(=O)[O-])OCC(=O)N
Structure:
CAS RN: 88741-49-5
CAS Name: (3-methoxy-4-phenylmethoxyphenyl)methyl-methylammonium
OPENEYE Name: (4-benzyloxy-3-methoxy-phenyl)methyl-methyl-ammonium
IUPAC Name: (3-methoxy-4-phenylmethoxyphenyl)methyl-methylazanium
SYSTEMATIC NAME: (3-methoxy-4-phenylmethoxy-phenyl)methyl-methyl-azanium
MOLECULAR FORMULA: C16H20NO2+
MOLECULAR WEIGHT: 258.3355
SMILES: C[NH2+]CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
Structure:
CAS RN: 90389-15-4
CAS Name: (2,6-dichlorophenyl)methyl-methylammonium
OPENEYE Name: (2,6-dichlorophenyl)methyl-methyl-ammonium
IUPAC Name: (2,6-dichlorophenyl)methyl-methylazanium
SYSTEMATIC NAME: [2,6-bis(chloranyl)phenyl]methyl-methyl-azanium
MOLECULAR FORMULA: C8H10Cl2N+
MOLECULAR WEIGHT: 191.0777
SMILES: C[NH2+]CC1=C(C=CC=C1Cl)Cl
Structure:
CAS RN: 457-97-6
CAS Name: 3-[(4-fluorophenyl)methoxy]benzoate
OPENEYE Name: 3-[(4-fluorophenyl)methoxy]benzoate
IUPAC Name: 3-[(4-fluorophenyl)methoxy]benzoate
SYSTEMATIC NAME: 3-[(4-fluorophenyl)methoxy]benzoate
MOLECULAR FORMULA: C14H10FO3-
MOLECULAR WEIGHT: 245.225803
SMILES: C1=CC(=CC(=C1)OCC2=CC=C(C=C2)F)C(=O)[O-]
Structure:
CAS RN: 73325-67-4
CAS Name: (phenylmethyl)-(pyridin-4-ylmethyl)ammonium
OPENEYE Name: benzyl(4-pyridylmethyl)ammonium
IUPAC Name: benzyl(pyridin-4-ylmethyl)azanium
SYSTEMATIC NAME: (phenylmethyl)-(pyridin-4-ylmethyl)azanium
MOLECULAR FORMULA: C13H15N2+
MOLECULAR WEIGHT: 199.2716
SMILES: C1=CC=C(C=C1)C[NH2+]CC2=CC=NC=C2
Structure:
CAS RN: 17431-98-0
CAS Name: (2R)-2-[(4-methylphenyl)thio]propanoate
OPENEYE Name: (2R)-2-(p-tolylsulfanyl)propanoate
IUPAC Name: (2R)-2-(4-methylphenyl)sulfanylpropanoate
SYSTEMATIC NAME: (2R)-2-(4-methylphenyl)sulfanylpropanoate
MOLECULAR FORMULA: C10H11O2S-
MOLECULAR WEIGHT: 195.25814
SMILES: CC1=CC=C(C=C1)S[C@H](C)C(=O)[O-]
Structure:
CAS RN: 17431-98-0
CAS Name: (2S)-2-[(4-methylphenyl)thio]propanoate
OPENEYE Name: (2S)-2-(p-tolylsulfanyl)propanoate
IUPAC Name: (2S)-2-(4-methylphenyl)sulfanylpropanoate
SYSTEMATIC NAME: (2S)-2-(4-methylphenyl)sulfanylpropanoate
MOLECULAR FORMULA: C10H11O2S-
MOLECULAR WEIGHT: 195.25814
SMILES: CC1=CC=C(C=C1)S[C@@H](C)C(=O)[O-]
Structure:
CAS RN: 40751-89-1
CAS Name: 2-methoxy-5-nitrobenzoate
OPENEYE Name: 2-methoxy-5-nitro-benzoate
IUPAC Name: 2-methoxy-5-nitrobenzoate
SYSTEMATIC NAME: 2-methoxy-5-nitro-benzoate
MOLECULAR FORMULA: C8H6NO5-
MOLECULAR WEIGHT: 196.13694
SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)[O-]
Structure:
CAS RN: 134430-93-6
CAS Name: (3,4-dimethoxyphenyl)methyl-[(1R)-1-phenylethyl]ammonium
OPENEYE Name: (3,4-dimethoxyphenyl)methyl-[(1R)-1-phenylethyl]ammonium
IUPAC Name: (3,4-dimethoxyphenyl)methyl-[(1R)-1-phenylethyl]azanium
SYSTEMATIC NAME: (3,4-dimethoxyphenyl)methyl-[(1R)-1-phenylethyl]azanium
MOLECULAR FORMULA: C17H22NO2+
MOLECULAR WEIGHT: 272.36208
SMILES: C[C@H](C1=CC=CC=C1)[NH2+]CC2=CC(=C(C=C2)OC)OC
Structure:
CAS RN: 308273-67-8
CAS Name: (3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]ammonium
OPENEYE Name: (3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]ammonium
IUPAC Name: (3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SYSTEMATIC NAME: (3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
MOLECULAR FORMULA: C17H22NO2+
MOLECULAR WEIGHT: 272.36208
SMILES: C[C@@H](C1=CC=CC=C1)[NH2+]CC2=CC(=C(C=C2)OC)OC
Structure:
CAS RN: 63-64-9
CAS Name: (3,4-dimethoxyphenyl)methyl-methylammonium
OPENEYE Name: (3,4-dimethoxyphenyl)methyl-methyl-ammonium
IUPAC Name: (3,4-dimethoxyphenyl)methyl-methylazanium
SYSTEMATIC NAME: (3,4-dimethoxyphenyl)methyl-methyl-azanium
MOLECULAR FORMULA: C10H16NO2+
MOLECULAR WEIGHT: 182.23954
SMILES: C[NH2+]CC1=CC(=C(C=C1)OC)OC
Structure:
CAS RN: 86625-25-4
CAS Name: 5-oxo-1,2-dihydropyrazole-3-carboxylic acid methyl ester
OPENEYE Name: methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
IUPAC Name: methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
SYSTEMATIC NAME: methyl 5-oxidanylidene-1,2-dihydropyrazole-3-carboxylate
MOLECULAR FORMULA: C5H6N2O3
MOLECULAR WEIGHT: 142.11274
SMILES: COC(=O)C1=CC(=O)NN1
Structure:
CAS RN: 6577-89-5
CAS Name: 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
OPENEYE Name: 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
IUPAC Name: 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SYSTEMATIC NAME: 3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate
MOLECULAR FORMULA: C10H10NO3-
MOLECULAR WEIGHT: 192.1913
SMILES: CC1=C(NC2=C1C(=O)CCC2)C(=O)[O-]
Structure:
CAS RN: 1735-91-7
CAS Name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
OPENEYE Name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
IUPAC Name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
SYSTEMATIC NAME: 2-[2-nitro-4-(trifluoromethyl)phenyl]ethanoate
MOLECULAR FORMULA: C9H5F3NO4-
MOLECULAR WEIGHT: 248.13551
SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CC(=O)[O-]
Structure:
CAS RN: 180605-36-1
CAS Name: 2-(4-methyl-1-piperazin-4-iumyl)aniline
OPENEYE Name: 2-(4-methylpiperazin-4-ium-1-yl)aniline
IUPAC Name: 2-(4-methylpiperazin-4-ium-1-yl)aniline
SYSTEMATIC NAME: 2-(4-methylpiperazin-4-ium-1-yl)aniline
MOLECULAR FORMULA: C11H18N3+
MOLECULAR WEIGHT: 192.28072
SMILES: C[NH+]1CCN(CC1)C2=CC=CC=C2N
Structure:
CAS RN: 51220-52-1
CAS Name: 2-[[(4-ethoxyphenyl)-oxomethyl]amino]acetate
OPENEYE Name: 2-[(4-ethoxybenzoyl)amino]acetate
IUPAC Name: 2-[(4-ethoxybenzoyl)amino]acetate
SYSTEMATIC NAME: 2-[(4-ethoxyphenyl)carbonylamino]ethanoate
MOLECULAR FORMULA: C11H12NO4-
MOLECULAR WEIGHT: 222.21728
SMILES: CCOC1=CC=C(C=C1)C(=O)NCC(=O)[O-]
Structure:
CAS RN: 10242-10-1
CAS Name: 5-chloro-2-benzofurancarboxylate
OPENEYE Name: 5-chlorobenzofuran-2-carboxylate
IUPAC Name: 5-chloro-1-benzofuran-2-carboxylate
SYSTEMATIC NAME: 5-chloranyl-1-benzofuran-2-carboxylate
MOLECULAR FORMULA: C9H4ClO3-
MOLECULAR WEIGHT: 195.57926
SMILES: C1=CC2=C(C=C1Cl)C=C(O2)C(=O)[O-]
Structure:
CAS RN: 3807-61-2
CAS Name: 2,5-dimethyl-1-(phenylmethyl)-3-pyrrolecarboxylate
OPENEYE Name: 1-benzyl-2,5-dimethyl-pyrrole-3-carboxylate
IUPAC Name: 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SYSTEMATIC NAME: 2,5-dimethyl-1-(phenylmethyl)pyrrole-3-carboxylate
MOLECULAR FORMULA: C14H14NO2-
MOLECULAR WEIGHT: 228.26646
SMILES: CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)[O-]
Structure:
CAS RN: 64006-44-6
CAS Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium
OPENEYE Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium
IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium
SYSTEMATIC NAME: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-ium
MOLECULAR FORMULA: C19H21FNO3+
MOLECULAR WEIGHT: 330.373343
SMILES: C1C[NH2+]C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Structure:
CAS RN: 602-85-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H19N2O+
MOLECULAR WEIGHT: 255.33486
SMILES: C[NH+]1C[C@H](C=C2[C@@H]1CC3=CNC4=CC=CC2=C34)CO
Structure:
CAS RN: 4113-97-7
CAS Name: 2-(2,4-dioxo-1-pyrimidinyl)acetate
OPENEYE Name: 2-(2,4-dioxopyrimidin-1-yl)acetate
IUPAC Name: 2-(2,4-dioxopyrimidin-1-yl)acetate
SYSTEMATIC NAME: 2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoate
MOLECULAR FORMULA: C6H5N2O4-
MOLECULAR WEIGHT: 169.1149
SMILES: C1=CN(C(=O)NC1=O)CC(=O)[O-]
Structure:
CAS RN: 7583-53-1
CAS Name: [(3R)-1-methyl-3-piperidin-1-iumyl]methanol
OPENEYE Name: [(3R)-1-methylpiperidin-1-ium-3-yl]methanol
IUPAC Name: [(3R)-1-methylpiperidin-1-ium-3-yl]methanol
SYSTEMATIC NAME: [(3R)-1-methylpiperidin-1-ium-3-yl]methanol
MOLECULAR FORMULA: C7H16NO+
MOLECULAR WEIGHT: 130.20804
SMILES: C[NH+]1CCC[C@H](C1)CO
Structure:
CAS RN: 1164-95-0
CAS Name: acetic acid [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
IUPAC Name: [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SYSTEMATIC NAME: [(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
MOLECULAR FORMULA: C21H32O3
MOLECULAR WEIGHT: 332.47698
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CCC4=O)C)C
Structure:
CAS RN: 142917-39-3
CAS Name: 2-(6-methyl-3-benzofuranyl)acetate
OPENEYE Name: 2-(6-methylbenzofuran-3-yl)acetate
IUPAC Name: 2-(6-methyl-1-benzofuran-3-yl)acetate
SYSTEMATIC NAME: 2-(6-methyl-1-benzofuran-3-yl)ethanoate
MOLECULAR FORMULA: C11H9O3-
MOLECULAR WEIGHT: 189.18736
SMILES: CC1=CC2=C(C=C1)C(=CO2)CC(=O)[O-]
Structure:
CAS RN: 126424-85-9
CAS Name: 2-[(2-oxo-1-benzopyran-7-yl)oxy]acetate
OPENEYE Name: 2-(2-oxochromen-7-yl)oxyacetate
IUPAC Name: 2-(2-oxochromen-7-yl)oxyacetate
SYSTEMATIC NAME: 2-(2-oxidanylidenechromen-7-yl)oxyethanoate
MOLECULAR FORMULA: C11H7O5-
MOLECULAR WEIGHT: 219.17028
SMILES: C1=CC(=CC2=C1C=CC(=O)O2)OCC(=O)[O-]
Structure:
CAS RN: 91759-61-4
CAS Name: 2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]acetate
OPENEYE Name: 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
IUPAC Name: 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SYSTEMATIC NAME: 2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanoate
MOLECULAR FORMULA: C11H11N4O4-
MOLECULAR WEIGHT: 263.22944
SMILES: COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)[O-])OC
Structure:
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