69890365
  -OEChem-05062417232D

 41 41  0     1  0  0  0  0  0999 V2000
    9.7942    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0600    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 12  1  0  0  0  0
  2 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  3  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69890365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O2S/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)19(17)18/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JRPLXFJLQYAASN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
278.13405111

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=CC=CC=C1S(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(=CCC1=CC=CC=C1S(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.13405111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
14  16  8
15  17  8
16  17  8
5  8  1
9  12  8
9  14  8

$$$$