種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)(C)c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1cncnc1 |
InChI | InChI | 1.03 | InChI=1S/C20H19F3N6O2/c1-19(2,3)18-26-10-15(27-13-8-24-11-25-9-13)16(29-18)17(30)28-12-5-4-6-14(7-12)31-20(21,22)23/h4-11,27H,1-3H3,(H,28,30) |
InChIKey | InChI | 1.03 | FANWTWSOWRMEEV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3 |
SMILES | CACTVS | 3.385 | CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3 |