種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | GROSLFWKUCPUQW-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C |