種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | VMHNMQCWPLURSW-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 |
SMILES | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)c3ccccc3)c(Cl)c2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)OC(C)c3ccccc3)Cl |