69728785
  -OEChem-05142410352D

 51 51  0     1  0  0  0  0  0999 V2000
    8.0882    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3562    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    5.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    5.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    5.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    3.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69728785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C6H12/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2-4-6-5-3-1/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
VJJCUGAXJVDELJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
290.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1CCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1CCCCC1

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  16  8
11  17  8
12  18  8
12  19  8
15  20  3
16  18  8
17  19  8

$$$$