70581683
  -OEChem-05032418592D

 32 33  0     1  0  0  0  0  0999 V2000
    5.6788    5.8872    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.2558    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.5389    6.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    6.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    4.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    4.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    2.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    4.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    5.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    3.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    4.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318    7.0172    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 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70581683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCBAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAwAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O2S.Na/c15-17(16)14-9-3-7-12-11(10-4-1-5-10)6-2-8-13(12)14;/h2-3,6-10H,1,4-5H2,(H,15,16);

> <PUBCHEM_IUPAC_INCHIKEY>
RPLCWAWZVGGFIA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
269.06122014

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.06122014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  14  8
12  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
9  10  8
9  11  8

$$$$