Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1 |
InChIKey | InChI | 1.03 | IHWTUDNGWXTJCT-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3 |
SMILES | CACTVS | 3.385 | CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C |