種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2 |
SMILES | CACTVS | 3.341 | C[CH](NC1=NC(=O)[C](C)(S1)C(C)(C)O)c2ccc(F)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C)C(C)(C)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O |
InChI | InChI | 1.03 | InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1 |
InChIKey | InChI | 1.03 | HYVZYASDRIAOPU-BJOHPYRUSA-N |