54764927
  -OEChem-05052423042D

 48 50  0     1  0  0  0  0  0999 V2000
    6.8000   -1.2208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.4348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -6.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.6889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.5844    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9945    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984    0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    1.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    3.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    4.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    6.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 34  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
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 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
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 22 29  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54764927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F4NO3S2/c1-11-9-15(7-8-16(11)29-18(22)20(27)28)30-10-17-12(2)26-19(31-17)13-3-5-14(6-4-13)21(23,24)25/h3-9,18H,10H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AHNGEGAQWSRCBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
471.05859840

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F4NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=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>
CC1=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>
471.05859840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  11  8
1  14  8
10  13  8
10  14  8
11  13  8
15  20  8
15  21  8
16  18  8
16  24  8
17  18  8
17  19  8
19  27  8
20  25  8
21  26  8
22  25  8
22  26  8
24  27  8
30  6  3

$$$$