23696005
  -OEChem-05052418122D

 76 75  0     0  0  0  0  0  0999 V2000
   20.1865    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    2.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.1865    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1865    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7836   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -2.0600    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  5  2  0  0  0  0
  1 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  2  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23696005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-icosylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-eicosylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-icosylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-icosylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-icosylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-arachylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H46O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h20-21,23-24H,2-19,22H2,1H3,(H,27,28,29);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDXVQRJWTWMIBR-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
460.29871075

> <PUBCHEM_MOLECULAR_FORMULA>
C26H45NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.29871075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8

$$$$