種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4)CC5CCN(C)CC5)N |
InChI | InChI | 1.03 | InChI=1S/C26H32N6O/c1-17(2)15-33-22-7-6-19-12-21(5-4-20(19)13-22)24-23-25(27)28-16-29-26(23)32(30-24)14-18-8-10-31(3)11-9-18/h4-7,12-13,16-18H,8-11,14-15H2,1-3H3,(H2,27,28,29) |
InChIKey | InChI | 1.03 | GOKRPYKIPRDTFC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35 |
SMILES | CACTVS | 3.385 | CC(C)COc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N |