57399206
  -OEChem-05042415172D

 35 36  0     1  0  0  0  0  0999 V2000
    6.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.2500    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
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    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
    5.4641    2.2500    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
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   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
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    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
    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
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    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
  8  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57399206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADBSgmBIwDoAABgCIAiDSCAICCAAgIAAIiAFGCIgNJjKEMR6CeCCkwBELqAeIyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-phenyl-2-[3-(trifluoromethyl)phenoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3O3/c17-16(18,19)12-7-4-8-13(10-12)22-14(15(20)21)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,20,21)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNGOCJYFFSOKRY-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
310.08167876

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)O)OC2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.08167876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  14  8
10  16  8
12  18  8
13  19  8
14  15  8
15  17  8
16  20  8
17  20  8
18  21  8
19  21  8
8  4  6
9  12  8
9  13  8

$$$$