種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5 |
InChI | InChI | 1.03 | InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29) |
InChIKey | InChI | 1.03 | PMWVYONICYRLNY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1 |
SMILES | CACTVS | 3.385 | CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5 |
SMILES | OpenEye OEToolkits | 2.0.6 | CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5 |