69075911
  -OEChem-04272400292D

 34 35  0     1  0  0  0  0  0999 V2000
    4.9641   -4.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6230    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69075911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAACAAADQzBnhQ+jpIIFgCoAzT3TACCiCAxIiAI2CE+bJgMJvLEtZuEcChkwBHI6AeY2eOeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12F3NO3/c1-9(14(20)21)11-6-7-19-13(8-11)10-2-4-12(5-3-10)22-15(16,17)18/h2-9H,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOYDQNOLETTYJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
311.07692773

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
311.25

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

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

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.07692773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
12  17  8
12  18  8
14  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  11  8
7  16  8
8  13  3
9  10  8
9  14  8

$$$$