70589937
  -OEChem-05132401022D

 35 36  0     1  0  0  0  0  0999 V2000
    7.1962    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    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
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    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
    4.5981   -0.5600    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
    6.3301   -0.5600    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
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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 13  1  0  0  0  0
  2 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  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  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
70589937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGAQACAAADACAWAAwAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-cyclohexylideneethyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2S/c15-17(16)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h4-5,8-10H,1-3,6-7,11H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BHGYVYVLDLZNGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
250.10275099

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
250.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CCC2=CC=CC=C2S(=O)O)CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CCC2=CC=CC=C2S(=O)O)CC1

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.10275099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$