種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c14c(ncnn1c(c2cc(ccc2)N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N |
InChI | InChI | 1.03 | InChI=1S/C26H30N8O2/c1-18(35)31-9-11-32(12-10-31)21-4-2-3-19(15-21)24-16-22(25-26(27)28-17-30-34(24)25)23-5-8-29-33(23)20-6-13-36-14-7-20/h2-5,8,15-17,20H,6-7,9-14H2,1H3,(H2,27,28,30) |
InChIKey | InChI | 1.03 | BYWWTRGEAVDHNY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N |
SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6 |