種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4 |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 |
SMILES | CACTVS | 3.370 | OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4(CCCC4)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)CC4(CCCC4)CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31) |
InChIKey | InChI | 1.03 | GLJDWAQYHLAMPV-UHFFFAOYSA-N |