70582627
  -OEChem-05072416362D

 28 28  0     1  0  0  0  0  0999 V2000
    1.4030    2.0779    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.9151    6.7585    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    0.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    2.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    4.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    3.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2679    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 13  1  0  0  0  0
  3 28  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 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  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
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70582627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAACgAAQAAAgAAUAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O2S.Na/c1-2-9-4-3-5-10-6-7-11(15(13)14)8-12(9)10;/h3-8H,2H2,1H3,(H,13,14);

> <PUBCHEM_IUPAC_INCHIKEY>
HPBPWSBRAGJNNU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
243.04557008

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
243.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.04557008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
12  15  8
13  15  8
5  6  8
5  7  8
5  9  8
6  10  8
7  11  8
7  12  8
9  13  8

$$$$