70613345
  -OEChem-05082423002D

 34 34  0     1  0  0  0  0  0999 V2000
    6.8671    3.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  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 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70613345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAQAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENR6COWCk4BELqYeI6KyOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15O5.Hg/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);

> <PUBCHEM_IUPAC_INCHIKEY>
PIZKKRJJCXDHND-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
453.062592

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15HgO5

> <PUBCHEM_MOLECULAR_WEIGHT>
451.85

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

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

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.062592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
7  8  3

$$$$