種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26) |
InChIKey | InChI | 1.03 | QWSDRNYEGNKRGV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F |