種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3 |
SMILES | CACTVS | 3.370 | O[CH](N[CH](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)O)N[C@@H](N3CCOCC3)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)C(C(=O)O)NC(N3CCOCC3)O |
InChI | InChI | 1.03 | InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1 |
InChIKey | InChI | 1.03 | GJAJEXRMMBBABJ-QUCCMNQESA-N |