70455367
  -OEChem-05042412302D

 57 57  0     0  0  0  0  0  0999 V2000
    8.0622    7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 57  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
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 14 19  2  0  0  0  0
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 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
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 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70455367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-nonylphenyl)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-9-12-19-15-17-20(18-16-19)13-10-8-11-14-21(22)23/h15-18H,2-14H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWXKFBCZSMCRDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.9

> <PUBCHEM_EXACT_MASS>
318.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=C(C=C1)CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=C(C=C1)CCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
10  18  8
14  19  8
14  20  8
17  19  8
18  20  8

$$$$