70628595
  -OEChem-04262421482D

 26 25  0     0  0  0  0  0  0999 V2000
    3.7814    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.7814    2.5306    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    0.5369    6.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    7.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    8.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    8.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    8.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    5.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  RAD  2   1   2   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70628595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwODAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACAmAAwCMAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8O4.2Na/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;;/h1-6H,(H,13,14)(H,15,16);;

> <PUBCHEM_IUPAC_INCHIKEY>
QGPLHMSAFPENIZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
262.02179730

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8Na2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O.[Na].[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O.[Na].[Na]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.02179730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
12  15  8
13  15  8
14  16  8
7  11  8
7  8  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$