種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27) |
InChIKey | InChI | 1.06 | GXBJUAYHTJSJOV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F |