種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(\C(=N)N4)C)sc5 |
InChI | InChI | 1.03 | InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1 |
InChIKey | InChI | 1.03 | UKGROMSNWKWCLS-HJPURHCSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(ncc1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N |
SMILES | CACTVS | 3.385 | COc1nc(ncc1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(c(n3)OC)F)c4cc(cs4)c5cccc(c5)C#N |
SMILES | OpenEye OEToolkits | 2.0.4 | CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(c(n5)OC)F |