種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4 |
SMILES_CANONICAL | CACTVS | 3.352 | CCN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34 |
SMILES | CACTVS | 3.352 | CCN(CC)C(=O)[CH]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCN(CC)C(=O)[C@H]1CCC[N@@](C1)c2cc(ncn2)c3c(nn4c3nccc4)N |
SMILES | OpenEye OEToolkits | 1.7.0 | CCN(CC)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(nn4c3nccc4)N |
InChI | InChI | 1.03 | InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | DKQKJWFBAJGEBC-AWEZNQCLSA-N |