68421208
  -OEChem-05102422312D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -4.3770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7430    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 16  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  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68421208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADAzBnhQ8jpIIFgCoAzT3TACCiCAxIiAI2CE+bJgMJvLEtZuEcChkwBHI6AeY2eOeIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[4-(trifluoromethyloxy)phenyl]pyridin-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
HCJGKKDOINNPAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
297.06127767

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.06127767

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

$$$$