57394147
  -OEChem-04252412522D

 51 53  0     1  0  0  0  0  0999 V2000
    4.5981    0.2320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.8558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -6.8520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -6.6307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243   -5.4552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464   -3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -5.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -2.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -4.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508   -4.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -5.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 51  1  0  0  0  0
  9 32  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
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 11 16  1  0  0  0  0
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 12 18  2  0  0  0  0
 13 23  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
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 15 21  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
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 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57394147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwKAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]-2-fluoroacetic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19F4NO3S2/c1-3-13-10-16(8-9-17(13)30-19(23)21(28)29)31-11-18-12(2)27-20(32-18)14-4-6-15(7-5-14)22(24,25)26/h4-10,19H,3,11H2,1-2H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
MWUIJLQFJILUBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
485.07424846

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19F4NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OC(C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.07424846

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  18  8
10  19  8
11  16  8
11  17  8
12  18  8
15  16  8
15  21  8
17  22  8
2  12  8
2  19  8
20  24  8
20  25  8
21  22  8
24  28  8
25  29  8
27  28  8
27  29  8
31  6  3

$$$$