86531
  -OEChem-05122421552D

 25 25  0     1  0  0  0  0  0999 V2000
    3.5000    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADESAmBIyCIAABgCIAiDSCAICAAAgAAAIiAFACIgJJjKANRyAcAAkwAELqAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,3-trifluoro-2-methoxy-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JJYKJUXBWFATTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
234.05037863

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9F3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.05037863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
7  10  3
8  11  8
8  12  8

$$$$