70629131
  -OEChem-05062416062D

 25 24  0     0  0  0  0  0  0999 V2000
    7.7331    3.2150    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70629131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwCIAABgCIAiDSCAICAAAkAAAIiAFACMgJJjKANRyCcQAkwAELuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O6.Na/c11-8(12)5-16-10(15)7-4-2-1-3-6(7)9(13)14;/h1-4H,5H2,(H,11,12)(H,13,14);

> <PUBCHEM_IUPAC_INCHIKEY>
GPTIBJHNFBQJBF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
247.02185725

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8NaO6

> <PUBCHEM_MOLECULAR_WEIGHT>
247.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)OCC(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.02185725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
11  14  8
13  14  8
8  10  8
8  9  8
9  11  8

$$$$