Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | KWJOTUQSCIOUKF-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4 |
SMILES | CACTVS | 3.385 | C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C |