種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12+,15-/m0/s1 |
InChIKey | InChI | 1.03 | FAXXYODRCHXHTQ-ZOWXZIJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3 |
SMILES | CACTVS | 3.385 | C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O |