70504315
  -OEChem-05092409362D

 60 60  0     1  0  0  0  0  0999 V2000
   14.9904    1.4400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   15.8564    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.5600    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 18  1  0  0  0  0
  2 60  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70504315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-tetradecyl-benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-tetradecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-tetradecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
4-methyl-2-tetradecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-tetradecyl-benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-myristyl-benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-19(2)16-17-21(20)24(22)23/h16-18H,3-15H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZPRFQKCRFYSOKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
352.24360156

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)O

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.24360156

> <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>
17  18  8
17  19  8
18  22  8
19  21  8
21  23  8
22  23  8

$$$$