70640796
  -OEChem-04232406572D

 30 30  0     1  0  0  0  0  0999 V2000
    2.7320    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  3  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
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADQCAmBAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13F3O2/c1-7-3-4-9(5-8(2)11(16)17)6-10(7)12(13,14)15/h3-4,6,8H,5H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGFPYINPVRFNAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
246.08676414

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CC(C)C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.08676414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  11  8
11  14  8
12  14  8
7  13  3
8  12  8
8  9  8
9  10  8

$$$$