69735845
  -OEChem-04252423002D

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    7.1644   -1.9700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    0.7037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -3.0578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -4.4238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9413    3.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    4.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    5.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7825   -1.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4734   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734   -5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -0.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -3.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -5.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4257    0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9734   -6.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    4.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    4.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    3.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
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  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69735845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHrqAeQwKAOgIAAgAAYAAABAAEAADAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GNIGZMLMRNEDBB-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(N=C(S2)C3=CC=CC=C3C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=CC=C3C(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  10  8
1  12  8
10  13  8
11  15  8
11  17  8
15  20  8
16  19  8
16  24  8
17  25  8
18  19  8
18  22  8
20  27  8
22  26  8
24  26  8
25  27  8
9  12  8
9  13  8

$$$$