種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31) |
InChIKey | InChI | 1.03 | HAURVZGCSFOKBL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F |