69522171
  -OEChem-04162415372D

 48 50  0     0  0  0  0  0  0999 V2000
    8.5657   -0.4609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -6.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747   -5.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747   -5.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    4.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    6.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837   -0.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402    0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -2.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -2.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    5.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    4.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9609    1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    4.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    3.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 48  1  0  0  0  0
  7 30  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  3  0  0  0
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 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69522171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyh3hIyj5IIFgisAyTyTAKC+KBhKDgImDR2TJgNJqLksR+GOCjkwBHrqAeQwGAOYAACAAAIAADAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]vinyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]ethenyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethenyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethenyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethenyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]vinyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18F3NO3S/c1-13-11-15(3-9-18(13)29-12-20(27)28)4-10-19-14(2)26-21(30-19)16-5-7-17(8-6-16)22(23,24)25/h3-11H,12H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JGSKJIBRBMXGDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
433.09594910

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C=CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C=CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.09594910

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  12  8
10  14  8
11  15  8
11  19  8
13  15  8
13  16  8
16  23  8
17  18  1
19  23  8
20  24  8
21  25  8
22  24  8
22  25  8
8  12  8
8  14  8
9  20  8
9  21  8

$$$$