70564138
  -OEChem-04172421592D

 55 54  0     1  0  0  0  0  0999 V2000
    8.3162   13.6200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    7.1200    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    9.1822   14.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   14.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    9.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822   14.7400    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 23  1  0  0  0  0
  3 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70564138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)22(20)21;/h14-17H,2-13H2,1H3,(H,20,21);

> <PUBCHEM_IUPAC_INCHIKEY>
SKXHUJOEMISDBU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
347.20207071

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
347.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.20207071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$