種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3 |
InChI | InChI | 1.03 | InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1 |
InChIKey | InChI | 1.03 | GGNYHYINELGWQU-CABZTGNLSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4 |
SMILES | CACTVS | 3.370 | O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O |