種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3 |
InChI | InChI | 1.03 | InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2 |
InChIKey | InChI | 1.03 | HHQYTTYRIFYYCO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3 |