種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21 |
InChI | InChI | 1.06 | InChI=1S/C17H15ClN4O2/c1-10-4-6-22-9-19-21-16(22)15(10)20-17(23)12-5-7-24-14-3-2-11(18)8-13(12)14/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,23)/t12-/m1/s1 |
InChIKey | InChI | 1.06 | AFDLQIMJQFTLQM-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccn2cnnc2c1NC(=O)[C@@H]3CCOc4ccc(Cl)cc34 |
SMILES | CACTVS | 3.385 | Cc1ccn2cnnc2c1NC(=O)[CH]3CCOc4ccc(Cl)cc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccn2cnnc2c1NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccn2cnnc2c1NC(=O)C3CCOc4c3cc(cc4)Cl |