種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 |
InChIKey | InChI | 1.03 | KJKKMMMRWISKRF-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4 |
SMILES | CACTVS | 3.385 | CCc1cc(cc(C)c1OC[CH](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4 |