種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O |
InChI | InChI | 1.03 | InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/t9-;;/m0../s1 |
InChIKey | InChI | 1.03 | HQRSUIDICNOLPX-WWPIYYJJSA-M |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O |
SMILES | CACTVS | 3.385 | CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O |
SMILES | OpenEye OEToolkits | 2.0.7 | COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O |