種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NC1CC1)c2cc(c(cc2)C)N3C(=O)c4cc(ccc4N=C3)N5CCN(C)CC5 |
InChI | InChI | 1.03 | InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30) |
InChIKey | InChI | 1.03 | ZMAZXHICVRYLQN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5 |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5 |