49845136
  -OEChem-05112412532D

 51 53  0     0  0  0  0  0  0999 V2000
    5.5714    0.4348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -1.2208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -6.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4067    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3903    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6537   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4336    1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5664    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0566   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0576    5.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    6.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49845136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwKAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20F3NO3S2/c1-3-14-10-17(8-9-18(14)29-11-20(27)28)30-12-19-13(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10H,3,11-12H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SGJNGRUDNQPAHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
467.08367033

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.08367033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  15  8
10  16  8
11  17  8
14  15  8
14  20  8
16  21  8
19  23  8
19  24  8
2  11  8
2  18  8
20  21  8
23  27  8
24  28  8
26  27  8
26  28  8
9  17  8
9  18  8

$$$$