70581807
  -OEChem-05092402402D

 34 34  0     1  0  0  0  0  0999 V2000
    3.9319    1.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.6010    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0659    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    5.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710    5.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    5.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    5.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    7.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    6.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    6.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    7.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729    7.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    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 12  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70581807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O2S.Na/c1-2-3-6-11-7-4-9-13-12(11)8-5-10-14(13)17(15)16;/h4-5,7-10H,2-3,6H2,1H3,(H,15,16);

> <PUBCHEM_IUPAC_INCHIKEY>
HPJAWJXRFMZXDR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
271.07687020

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
271.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.07687020

> <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>
11  15  8
12  17  8
13  18  8
14  15  8
17  18  8
6  11  8
6  8  8
8  13  8
8  9  8
9  12  8
9  14  8

$$$$