種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(OCC)C(c2ccc(OC1CCNC1)cc2)Cc4cc3cc(ccc3cc4)C(N)N |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3 |
SMILES | CACTVS | 3.341 | CCOC(=O)[CH](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)[C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O[C@H]4CCNC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)OC4CCNC4 |
InChI | InChI | 1.03 | InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3 |
InChIKey | InChI | 1.03 | LOYXUXZQQVEADT-UHFFFAOYSA-N |