種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N |
SMILES | CACTVS | 3.370 | CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F |
SMILES | OpenEye OEToolkits | 1.7.0 | CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F |
InChI | InChI | 1.03 | InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | ZSIZOKHLIKKQIV-JOCHJYFZSA-N |