70613344
  -OEChem-04272401052D

 37 36  0     1  0  0  0  0  0999 V2000
    8.5991    2.4400    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70613344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAQAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENR6COWCk4BELqYeI6KyOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxo-butyl]mercury;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury;hydrate

> <PUBCHEM_IUPAC_NAME>
[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-methoxy-4-oxidanylidene-butyl]mercury;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(carboxymethoxy)phenyl]-4-keto-2-methoxy-butyl]mercury;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15O5.Hg.H2O/c1-9(17-2)7-11(14)10-5-3-4-6-12(10)18-8-13(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,15,16);;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
JASBZWYQVBHXSJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
471.073157

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17HgO6

> <PUBCHEM_MOLECULAR_WEIGHT>
469.86

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(CC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(CC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.073157

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
8  9  3

$$$$