種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H18ClF3N4O/c1-12(2)29-17-4-3-14(7-16(17)21)19-27-10-13(11-28-19)9-26-15-5-6-25-18(8-15)20(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26) |
InChIKey | InChI | 1.03 | FGUVKWPOHXVGKT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2 |
SMILES | CACTVS | 3.385 | CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F |