70558178
  -OEChem-05112419472D

 39 39  0     0  0  0  0  0  0999 V2000
    6.3301    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  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  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70558178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(p-tolyl)octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-(4-methylphenyl)octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(4-methylphenyl)octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-(4-methylphenyl)octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(4-methylphenyl)octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(p-tolyl)caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-13-9-11-14(12-10-13)7-5-3-2-4-6-8-15(16)17/h9-12H,2-8H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
OHVUPQPBHRLRMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCCCCCCC(=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
12  15  8
13  14  8
13  15  8
9  11  8
9  12  8

$$$$