種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29) |
InChIKey | InChI | 1.03 | AFOAIUFQFZTYOF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4 |