種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C26H26FNO5S/c1-33-22-11-5-19(6-12-22)16-28-17-24(29)26(25(28)30,15-18-3-9-21(27)10-4-18)20-7-13-23(14-8-20)34(2,31)32/h3-14,24,29H,15-17H2,1-2H3/t24-,26+/m0/s1 |
InChIKey | InChI | 1.03 | FNYFCMKBTSFCJY-AZGAKELHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C[C@H](O)[C@](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1 |
SMILES | CACTVS | 3.385 | COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)CN2CC([C@@](C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)CN2CC(C(C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O |