| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3OCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NCc3ccccc3)c2 |
| SMILES | CACTVS | 3.341 | OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NCc3ccccc3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br |
| InChI | InChI | 1.03 | InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26) |
| InChIKey | InChI | 1.03 | XEQPGVUGYAUMSA-UHFFFAOYSA-N |
