種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27) |
InChIKey | InChI | 1.03 | HYUDDHSPJFCULQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4 |
SMILES | CACTVS | 3.385 | Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N |