70658315
  -OEChem-05132421142D

 39 39  0     0  0  0  0  0  0999 V2000
    8.0622    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70658315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-propylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-2-8-13-10-6-7-11-14(13)9-4-3-5-12-15(16)17/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
AGNLFHBVOJEAPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=CC=C1CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=CC=C1CCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
13  15  8
14  15  8
6  11  8
6  7  8
7  13  8

$$$$