Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4(c1ncnc2nccc12)cnn(C(CC#N)C3CCCC3)c4 |
InChI | InChI | 1.03 | InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | HFNKQEVNSGCOJV-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 |
SMILES | CACTVS | 3.385 | N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@@H](CC#N)C4CCCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4 |