種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | WXDIWOPYNCJTLO-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3 |
SMILES | CACTVS | 3.385 | NC(=O)[CH](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C[C@@H](c3cncnc3)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.4 | c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CC(c3cncnc3)C(=O)N |