種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5 |
SMILES | CACTVS | 3.341 | C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5 |
InChI | InChI | 1.03 | InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 |
InChIKey | InChI | 1.03 | XHBVYDAKJHETMP-UHFFFAOYSA-N |