68761871
  -OEChem-04262420572D

 31 32  0     0  0  0  0  0  0999 V2000
    6.8671    1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68761871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMcAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADAzBnhw+jpIIFgCoAzT3TACCiCA1ICAI2CE+TNgMJvrEtZuEcahmwBHI+ceY2fKOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-2-methyl-pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9F4NO3/c1-7-10(13(20)21)4-9(6-19-7)8-2-3-12(11(15)5-8)22-14(16,17)18/h2-6H,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FYUNMIVKSOTLBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
315.05185580

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9F4NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
315.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=N1)C2=CC(=C(C=C2)OC(F)(F)F)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=N1)C2=CC(=C(C=C2)OC(F)(F)F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.05185580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
10  14  8
11  12  8
12  15  8
13  18  8
14  19  8
17  18  8
17  19  8
8  15  8
8  16  8
9  11  8
9  16  8

$$$$