68729776
  -OEChem-04252422512D

 43 42  0     1  0  0  0  0  0999 V2000
    7.4040    4.2565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    5.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    4.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    3.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68729776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADQCAmACyCIAAAgqIAiDSCEACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isobutylphenyl)propanoic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid;methylsulfinylmethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C2H6OS/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(2)3/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HZSXSMLQEWSGRS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
284.14461580

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CS(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CS(=O)C

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14461580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
7  12  8
7  13  8
8  14  8
8  15  8
9  16  3

$$$$