70565943
  -OEChem-05132421392D

 34 33  0     1  0  0  0  0  0999 V2000
    5.6350    8.0369    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.3285    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.5010    8.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    8.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    9.1569    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 16  1  0  0  0  0
  3 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70565943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2S.Na/c1-2-3-4-5-6-11-7-9-12(10-8-11)15(13)14;/h7-10H,2-6H2,1H3,(H,13,14);

> <PUBCHEM_IUPAC_INCHIKEY>
UPZUJBFHUOPWOZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
249.09252027

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.09252027

> <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  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$