種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)c1ccc(OC(F)(F)F)cc1 |
InChI | InChI | 1.03 | InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2/t20-/m0/s1 |
InChIKey | InChI | 1.03 | NCEHACHJIXJSPD-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4 |
SMILES | CACTVS | 3.385 | O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OC(F)(F)F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OC(F)(F)F |