種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1 |
InChIKey | InChI | 1.03 | AYAOVCPFNMGVER-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 |
SMILES | CACTVS | 3.385 | CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O |