70565979
  -OEChem-04262409302D

 46 45  0     1  0  0  0  0  0999 V2000
    7.3671   11.0369    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.8285    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    8.2331   11.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   11.5369    0.0000 O   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
    5.6350    5.0369    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
    6.5010    5.5369    0.0000 C   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
    6.5010    6.5369    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
    7.3671    7.0369    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
    7.3671    8.0369    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
    6.5010    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   10.0369    0.0000 C   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
    5.4230    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    4.9293    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
    6.7131    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    5.6446    0.0000 H   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
    6.2890    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    6.4293    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
    7.5791    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    7.1446    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
    5.9641    8.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    8.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    9.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    9.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   12.1569    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 20  1  0  0  0  0
  3 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70565979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)19(17)18;/h11-14H,2-10H2,1H3,(H,17,18);

> <PUBCHEM_IUPAC_INCHIKEY>
VPFGJHHSFOJDIC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
305.15512052

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.15512052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$