種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C(=O)N)CC2)CC3)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@](C)(O)C(F)(F)F)CC3(CC3)C(N)=O |
SMILES | CACTVS | 3.341 | C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(CC3)C(=O)N |
InChI | InChI | 1.03 | InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1 |
InChIKey | InChI | 1.03 | YJFULAYRAKPBCY-DYVFJYSZSA-N |