70504379
  -OEChem-04262409282D

 72 72  0     1  0  0  0  0  0999 V2000
   18.4545    1.4400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   19.3205    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.9400    0.0000 O   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
   10.6603   -0.0600    0.0000 C   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
   11.5263    0.4400    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
   12.3923   -0.0600    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
   13.2583    0.4400    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
   14.1244   -0.0600    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
   14.9904    0.4400    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
   15.8564   -0.0600    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
   16.7224    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
   17.5885   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -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
   18.4545   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4545   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5947   -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
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    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.5349    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
   15.3889    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.9149    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
   15.4579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.5349    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
   17.1210    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    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
   17.0515   -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
   19.8574    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8345   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0745   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    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 22  1  0  0  0  0
  2 72  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
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  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
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 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 24  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70504379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-23(2)20-21-25(24)28(26)27/h20-22H,3-19H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OPKFOAVGGOCYAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
408.30620182

> <PUBCHEM_MOLECULAR_FORMULA>
C25H44O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)O

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.30620182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
21  22  8
21  23  8
22  26  8
23  25  8
25  27  8
26  27  8

$$$$