種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N |
InChI | InChI | 1.03 | InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | PPKWGSTVAQFAGZ-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3 |
SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3 |