種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CS(=O)(=O)c1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21 |
InChI | InChI | 1.06 | InChI=1S/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1 |
InChIKey | InChI | 1.06 | ULOCCHXCKCKCRD-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl |