種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1 |
InChI | InChI | 1.03 | InChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2 |
InChIKey | InChI | 1.03 | VSBRXBZIBAPPKC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23 |
SMILES | CACTVS | 3.385 | C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3 |