70566394
  -OEChem-04202411162D

 49 48  0     1  0  0  0  0  0999 V2000
    7.4501   12.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.3700    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.3162   12.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   12.6200    0.0000 O   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
    4.8520    4.6200    0.0000 C   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
    4.8520    3.6200    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
    3.9860    3.1200    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
    3.9860    2.1200    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
    3.1200    1.6200    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
    3.1200    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    9.6200    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
    6.5841   10.6200    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
    7.4501   11.1200    0.0000 C   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
    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
    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
    5.0641    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
    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
    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
    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
    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
    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
    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
    6.0472    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   13.2400    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 21  1  0  0  0  0
  3 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70566394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)20(18)19;/h12-15H,2-11H2,1H3,(H,18,19);

> <PUBCHEM_IUPAC_INCHIKEY>
VRVXBAZUTTUDBK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
319.17077059

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.17077059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$