59175210
  -OEChem-05092402152D

 24 24  0     0  0  0  0  0  0999 V2000
    5.4641    1.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59175210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmBgwCIAAAgCIAiDSCAACAAAgAAAAiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7F5O2/c11-6-3-5(1-2-8(16)17)4-7(12)9(6)10(13,14)15/h3-4H,1-2H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HLSRAOBRNLJNJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
254.03662027

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7F5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1F)C(F)(F)F)F)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1F)C(F)(F)F)F)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.03662027

> <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
11  15  8
12  14  8
13  15  8
9  12  8
9  13  8

$$$$