70672477
  -OEChem-05042421112D

 34 35  0     0  0  0  0  0  0999 V2000
    6.7331    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70672477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADACAmBAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3O2/c1-2-10-3-8-13(14(9-10)16(17,18)19)11-4-6-12(7-5-11)15(20)21/h3-9H,2H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
BQFZTANMRDGLJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
294.08676414

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1)C2=CC=C(C=C2)C(=O)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1)C2=CC=C(C=C2)C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.08676414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  13  8
15  18  8
16  19  8
18  20  8
19  20  8
6  12  8
6  7  8
7  10  8
8  10  8
8  13  8
9  15  8
9  16  8

$$$$