70591769
  -OEChem-04192403392D

 32 33  0     1  0  0  0  0  0999 V2000
    3.4030   -0.5000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    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 11  1  0  0  0  0
  2 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70591769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGAQACAAADQCAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methylcyclohex-2-en-1-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methyl-1-cyclohex-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylcyclohex-2-en-1-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-methylcyclohex-2-en-1-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylcyclohex-2-en-1-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methylcyclohex-2-en-1-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2S/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)16(14)15/h2-3,7-9,11H,4-6H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
RQIRXAIDWTVTCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
236.08710092

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(CCC1)C2=CC=CC=C2S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(CCC1)C2=CC=CC=C2S(=O)O

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.08710092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
10  13  8
11  14  8
13  15  8
14  16  8
15  16  8
4  10  3

$$$$