70582807
  -OEChem-05082405492D

 25 25  0     1  0  0  0  0  0999 V2000
    3.9376    1.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.6338    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0716    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060    5.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    5.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    5.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    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  8  1  0  0  0  0
  3 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70582807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O2S.Na/c1-8-4-2-6-10-9(8)5-3-7-11(10)14(12)13;/h2-7H,1H3,(H,12,13);

> <PUBCHEM_IUPAC_INCHIKEY>
VSFMFRLVHYDVII-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
229.02992001

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.02992001

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

$$$$