70590465
  -OEChem-04192412062D

 34 34  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
    3.7320   -0.0600    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
    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
    4.5981   -0.5600    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
    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
    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
    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
    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
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9031    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 10  1  0  0  0  0
  2 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70590465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
255

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-ethylpent-2-enyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2S/c1-3-11(4-2)9-10-12-7-5-6-8-13(12)16(14)15/h5-9H,3-4,10H2,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
SAFLSXJARYIQQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
238.10275099

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
238.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CCC1=CC=CC=C1S(=O)O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=CCC1=CC=CC=C1S(=O)O)CC

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.10275099

> <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>
10  14  8
13  15  8
14  16  8
15  16  8
9  10  8
9  13  8

$$$$