種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O |
InChI | InChI | 1.06 | InChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2 |
InChIKey | InChI | 1.06 | FDEWFIPCMCTXMT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O |