種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | NOKJZHRLDAOFCV-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N |
SMILES | CACTVS | 3.385 | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N |