種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1 |
InChIKey | InChI | 1.03 | PDEIRWICIYOXPB-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1 |
SMILES | CACTVS | 3.385 | CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1 |