17951855
  -OEChem-04262407422D

 48 50  0     0  0  0  0  0  0999 V2000
    8.4180   -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
    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
    6.8000   -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
    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
    3.7634    2.8618    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
    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
    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
    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
    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
    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
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    9.0120   -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
    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 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
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 22 36  1  0  0  0  0
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 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
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 25 41  1  0  0  0  0
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 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17951855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-18(12)28-10-19(26)27)29-11-17-13(2)30-20(25-17)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PJAYXSGSZKMBOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
453.06802027

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)SCC2=C(SC(=N2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)SCC2=C(SC(=N2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.06802027

> <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>
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  13  8
10  12  8
14  18  8
14  19  8
15  17  8
15  23  8
16  17  8
16  20  8
18  24  8
19  25  8
20  26  8
21  24  8
21  25  8
23  26  8
9  10  8
9  13  8

$$$$