10217492
  -OEChem-04262405342D

 54 56  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
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    7.6090   -2.8086    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
    4.9389    1.2438    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
    8.4750   -3.3086    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
    7.6090   -4.8086    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
    6.7430   -4.3086    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
    3.7634    2.8618    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
    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  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
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    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
   10.7807    0.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    1.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775    1.6082    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
    9.0120   -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
    6.2061   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  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
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  6 31  1  0  0  0  0
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  9 15  2  0  0  0  0
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 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 21 29  1  0  0  0  0
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 23 44  1  0  0  0  0
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 25 46  1  0  0  0  0
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 27 47  1  0  0  0  0
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 29 50  1  0  0  0  0
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 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10217492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22F3NO3S2/c1-3-4-18-20(13-31-17-9-10-19(14(2)11-17)30-12-21(28)29)32-22(27-18)15-5-7-16(8-6-15)23(24,25)26/h5-11H,3-4,12-13H2,1-2H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IRILGSXUYBCPBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
481.09932040

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=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>
CCCC1=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>
481.09932040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  8
1  15  8
11  12  8
16  19  8
16  20  8
18  23  8
18  27  8
19  24  8
20  25  8
21  23  8
21  26  8
22  24  8
22  25  8
26  28  8
27  28  8
9  11  8
9  15  8

$$$$