67085187
  -OEChem-04252403002D

 22 22  0     1  0  0  0  0  0999 V2000
    1.4030    1.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0486    6.8044    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  3 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 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
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
67085187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAwAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O2S.Na/c11-13(12)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12);

> <PUBCHEM_IUPAC_INCHIKEY>
WUQJLQQIUZTKLN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
215.01426995

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
215.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.01426995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
11  12  8
13  14  8
5  6  8
5  7  8
5  9  8
6  10  8
6  8  8
7  11  8
8  12  8
9  13  8

$$$$