種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 |
SMILES | CACTVS | 3.341 | CC(C)[CH]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H]1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c4c3cccc4)O |
InChI | InChI | 1.03 | InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | XKOAFAIRGVAHRA-IBGZPJMESA-N |