種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(Cl)cc21 |
InChI | InChI | 1.06 | InChI=1S/C19H15ClN2O3/c20-13-5-6-18-16(9-13)15(7-8-25-18)19(23)21-17-11-22(24)10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,21,23)/t15-/m1/s1 |
InChIKey | InChI | 1.06 | CJFRFTLFKMUSPS-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [O-][n+]1cc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc23)c4ccccc4c1 |
SMILES | CACTVS | 3.385 | [O-][n+]1cc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c4ccccc4c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c[n+](cc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-] |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c[n+](cc2NC(=O)C3CCOc4c3cc(cc4)Cl)[O-] |