57514719
  -OEChem-04262403162D

 13 11  0     0  0  0  0  0  0999 V2000
    2.4520    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57514719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
QQJCMYZJZCDMCD-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
139.9960003

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4MgO4

> <PUBCHEM_MOLECULAR_WEIGHT>
140.38

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)O)\C(=O)O.[Mg]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.9960003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$