70583116
  -OEChem-05052403062D

 76 76  0     1  0  0  0  0  0999 V2000
    3.9192   14.1572    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.1543    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0532   14.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   13.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8057    8.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    8.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6544    6.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6428    5.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969   10.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1085   11.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4914    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   11.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3516    3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599   12.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   13.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   14.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   14.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173   14.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   15.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0488    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173   15.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   16.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   16.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   14.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   15.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150    7.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    8.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    7.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    6.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362    8.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    8.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2636    6.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    7.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5664    9.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759   10.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240    4.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876   10.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    9.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123    4.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7218    5.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178   10.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273   11.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821    4.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    3.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   11.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   11.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9609    3.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704    4.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   12.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307    2.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1213    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904   13.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   12.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095    1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4190    2.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5794    1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9699    0.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530   14.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7327    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5822    0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3650    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   13.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8530   15.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   16.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   16.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   15.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   14.3472    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 31  1  0  0  0  0
  3 76  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 19  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 20  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 21  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 22  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 31  2  0  0  0  0
 27 71  1  0  0  0  0
 28 29  2  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 32  2  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 32 75  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70583116

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAACgAAQAAAgAAUAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H44O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26-22-23-27(31(29)30)24-28(25)26;/h18,20-24H,2-17,19H2,1H3,(H,29,30);

> <PUBCHEM_IUPAC_INCHIKEY>
WWGJHYISXKBYHV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
467.29597110

> <PUBCHEM_MOLECULAR_FORMULA>
C28H44NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.29597110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
21  23  8
21  24  8
23  25  8
23  27  8
24  28  8
25  29  8
25  30  8
27  31  8
28  29  8
30  32  8
31  32  8

$$$$