種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C26H20F3N5O2/c27-15-3-1-14(2-4-15)12-33-8-7-26(25(33)36)19-6-5-16(28)9-18(19)24(35)34(26)13-17-10-21-22(31-17)11-20(29)23(30)32-21/h1-6,9-11,31H,7-8,12-13H2,(H2,30,32)/t26-/m0/s1 |
InChIKey | InChI | 1.06 | BJIUKEMXFQJDBZ-SANMLTNESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F |
SMILES | CACTVS | 3.385 | Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F |