| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | WTRVPDIAMVDWRQ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1 |
| SMILES | CACTVS | 3.385 | Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O |
