種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H18N2O6S/c1-24(2)12-7-9-13(10-8-12)31(29,30)23-17-11-16-18(22(28)21(17)27)20(26)15-6-4-3-5-14(15)19(16)25/h3-11,23,27-28H,1-2H3 |
InChIKey | InChI | 1.03 | CJPMCWRDXYBEBQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O |
SMILES | CACTVS | 3.385 | CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O |