70468264
  -OEChem-04242421022D

 39 39  0     1  0  0  0  0  0999 V2000
    2.7320   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70468264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmBAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19F3O2/c1-3-10(4-2)9-13(14(19)20)11-5-7-12(8-6-11)15(16,17)18/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
NRBRCVQQVLLXPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
288.13371433

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)CC(C1=CC=C(C=C1)C(F)(F)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)CC(C1=CC=C(C=C1)C(F)(F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.13371433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  7  3

$$$$