57611439
  -OEChem-05082420172D

 52 53  0     0  0  0  0  0  0999 V2000
    3.0000   -0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5942    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4583    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305    1.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938    2.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    2.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618    2.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    1.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2625    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    1.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    1.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    2.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9268    2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1975    1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945    1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    2.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    0.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183    1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644    1.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6342    2.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 20  1  0  0  0  0
  2 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57611439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-decylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-decyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-decylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-decylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-decylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-decylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O3S/c1-2-3-4-5-6-7-8-9-11-17-14-15-19-18(16-17)12-10-13-20(19)24(21,22)23/h10,12-16H,2-9,11H2,1H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SGKBZGDQDYXARF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
348.17591592

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.17591592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  18  8
15  16  8
16  17  8
16  22  8
17  19  8
17  20  8
18  19  8
20  23  8
22  24  8
23  24  8

$$$$