| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1ccc(OCCCC(O)=O)cc1)[C@@H](O)CBr |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccc(OCCCC(O)=O)cc1)[CH](O)CBr |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C[C@@H]([C@H](CBr)O)N)OCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CC(C(CBr)O)N)OCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H20BrNO4/c15-9-13(17)12(16)8-10-3-5-11(6-4-10)20-7-1-2-14(18)19/h3-6,12-13,17H,1-2,7-9,16H2,(H,18,19)/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | PYFHTJYYTRWEBY-STQMWFEESA-N |
