種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1 |
InChI | InChI | 1.03 | InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2 |
InChIKey | InChI | 1.03 | IMBHNAVYXWHQLJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O |