Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2 |
InChI | InChI | 1.03 | InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | TUTBXYUXRIILSH-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O |
SMILES | CACTVS | 3.370 | OC(=O)[CH](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)NC(=O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2cc(ccc2c1)CSCC(C(=O)O)NC(=O)C(=O)O |