Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\C(=O)OC |
SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O |
SMILES | CACTVS | 3.370 | COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)Cl)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1 |
InChIKey | InChI | 1.03 | KCOKHEIACSQLBQ-YEZKRMTDSA-N |