種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c3cc(N2CCN(Cc1c(O)ccc([N+]([O-])=O)c1)CC2)ccc3 |
InChI | InChI | 1.03 | InChI=1S/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-16(24(26)27)4-5-17(13)25/h1-5,10-11,25H,6-9,12H2 |
InChIKey | InChI | 1.03 | NZPUDXBEGUWKPV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1CN2CCN(CC2)c3cccc(c3)C(F)(F)F)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)N2CCN(CC2)Cc3cc(ccc3O)[N+](=O)[O-])C(F)(F)F |