10289077
  -OEChem-05092413132D

 57 59  0     0  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
    6.6090   -5.8086    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
    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
    8.6968    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    0.4348    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
    7.1090   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    1.2438    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
    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
   11.2736    1.1393    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
    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
    8.4750   -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
    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
    5.3457    2.1573    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
    4.7579    2.9664    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
    2.3621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.5844    0.0000 C   0  0  0  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
    8.8677    1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486    0.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500    1.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7219    1.5156    0.0000 H   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
   11.2088    0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384    1.7559    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
    3.6922    0.5729    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
    5.9623    2.2222    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
    4.0963    4.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    5.0304    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 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  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 28  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 57  1  0  0  0  0
  8 33  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
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 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  2  0  0  0  0
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 22 30  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10289077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-2-methylphenoxy]acetic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24F3NO3S2/c1-3-4-5-19-21(14-32-18-10-11-20(15(2)12-18)31-13-22(29)30)33-23(28-19)16-6-8-17(9-7-16)24(25,26)27/h6-12H,3-5,13-14H2,1-2H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
HXKRPHHVGRLCRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
495.11497046

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC(=C(C=C3)OCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.11497046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  13  8
1  16  8
12  13  8
17  20  8
17  21  8
19  26  8
19  27  8
20  23  8
21  24  8
22  23  8
22  24  8
25  26  8
25  28  8
27  29  8
28  29  8
9  12  8
9  16  8

$$$$