| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C16H20BrNO3/c1-2-3-4-5-6-11-14(16(20)21)12-9-10(17)7-8-13(12)18-15(11)19/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | DBAIWLVICDVEDN-SMDDNHRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC1=O |
| SMILES | CACTVS | 3.385 | CCCCCC[CH]1[CH](C(O)=O)c2cc(Br)ccc2NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC[C@H]1[C@@H](c2cc(ccc2NC1=O)Br)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1C(c2cc(ccc2NC1=O)Br)C(=O)O |
