70593726
  -OEChem-05042403052D

 29 30  0     1  0  0  0  0  0999 V2000
    6.6888    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.5549    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    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 11  1  0  0  0  0
  2 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70593726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAwAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2S/c13-15(14)12-7-2-1-6-11(12)9-8-10-4-3-5-10/h1-2,6-8H,3-5,9H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WJUNPMUEXJQFBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
222.07145086

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
222.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=CCC2=CC=CC=C2S(=O)O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=CCC2=CC=CC=C2S(=O)O)C1

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.07145086

> <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
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$