| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | JKSKINFMKRSXHC-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2ccc(nc2)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2ccc(nc2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(nc2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCc1c(c(nc(n1)N)N)C#CC(C)c2ccc(nc2)c3ccccc3 |
