70591729
  -OEChem-05092400372D

 31 31  0     1  0  0  0  0  0999 V2000
    6.3301    1.4400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 O   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
    4.5981    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
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    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
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    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
    6.3301   -2.5600    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
    2.8660    1.4400    0.0000 C   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
    4.9272   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.5600    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
    3.4860    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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  6  1  0  0  0  0
  2 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70591729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2S/c1-9(2)4-6-11-8-10(3)5-7-12(11)15(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WTPRIAHMKAHOPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
224.08710092

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
224.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)S(=O)O)CC=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)S(=O)O)CC=C(C)C

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.08710092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
4  6  8
4  7  8
6  10  8
7  8  8
8  11  8

$$$$