Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2 |
InChI | InChI | 1.06 | InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1 |
InChIKey | InChI | 1.06 | JCQABEJXHUSDMF-HOYKHHGWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C@@]5(CC56CC6)C#N |
SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C]5(CC56CC6)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@@H]1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)[C@@]5(CC56CC6)C#N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)C5(CC56CC6)C#N)O |