70464027
  -OEChem-05102418572D

 31 30  0     0  0  0  0  0  0999 V2000
    5.2181    4.1200    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    3.2181    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  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
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70464027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAACAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2.Mg/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14;/h4-7H,2-3,8-9H2,1H3,(H,13,14);

> <PUBCHEM_IUPAC_INCHIKEY>
PPTXATHDAUSXGX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
216.1000714

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16MgO2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.56

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=C(C=C1)CCC(=O)O.[Mg]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=C(C=C1)CCC(=O)O.[Mg]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.1000714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
5  10  8
5  9  8
6  11  8
6  12  8
9  11  8

$$$$