種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1 |
SMILES | CACTVS | 3.341 | Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23) |
InChIKey | InChI | 1.03 | LOAPRHLXCJAODL-UHFFFAOYSA-N |