24729995
  -OEChem-05062420142D

 28 29  0     0  0  0  0  0  0999 V2000
    3.3660   -1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  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
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADAzBnhQ8jpIIFgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuEcahmwBHI+ce42fOeAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[3-(trifluoromethoxy)phenyl]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[3-(trifluoromethyloxy)phenyl]pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[3-(trifluoromethoxy)phenyl]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8F3NO3/c14-13(15,16)20-10-3-1-2-8(6-10)11-5-4-9(7-17-11)12(18)19/h1-7H,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LPRMIDAWXMTKGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
283.04562760

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
283.20

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

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

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.04562760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

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

$$$$