70590225
  -OEChem-05052419422D

 32 33  0     1  0  0  0  0  0999 V2000
    7.0468    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.9128    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    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 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  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>
70590225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAwAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2S/c14-16(15)13-8-4-3-7-12(13)10-9-11-5-1-2-6-11/h3-4,7-9H,1-2,5-6,10H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
FFGQOJYBRXIVPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
236.08710092

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CCC2=CC=CC=C2S(=O)O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CCC2=CC=CC=C2S(=O)O)C1

> <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>
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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$