67521363
  -OEChem-05241316572D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67521363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADAzBnhQ8jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ceY2fOOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
2-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(trifluoromethoxy)benzyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10F3NO3/c15-14(16,17)21-10-4-1-3-9(7-10)8-12-11(13(19)20)5-2-6-18-12/h1-7H,8H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UROMUUCKKYPCNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
297.061278

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.22931

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)CC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)CC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.061278

> <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>
10  12  8
11  14  8
12  17  8
13  15  8
14  16  8
15  16  8
17  18  8
18  19  8
7  10  8
7  19  8
9  11  8
9  13  8

$$$$