種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(cccc4)OC)=O)c5ccc(O)cc5 |
InChI | InChI | 1.03 | InChI=1S/C25H22O7S/c1-30-19-4-2-3-5-20(19)32-33(28,29)22-14-21-23(15-6-10-17(26)11-7-15)24(25(22)31-21)16-8-12-18(27)13-9-16/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1 |
InChIKey | InChI | 1.03 | NLMJEHBWNOTMAI-SGIRGMQISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 |
SMILES | CACTVS | 3.385 | COc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccccc1OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O |