10238888
  -OEChem-04262416502D

 54 56  0     0  0  0  0  0  0999 V2000
    8.5991    1.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697   -1.1094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815   -5.8851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -4.5648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -5.3783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -0.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9546   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3558   -3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    4.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3135   -1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091   -4.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724   -3.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 32  1  0  0  0  0
  7 54  1  0  0  0  0
  8 32  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10238888

> <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+GOCjkwBHrqAeQwKAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GKRGEKIJELBREF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
481.09932040

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=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>
CCCC1=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>
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>
11  13  8
11  14  8
13  18  8
14  15  8
15  19  8
16  21  8
18  19  8
2  16  8
2  22  8
23  24  8
23  25  8
24  28  8
25  29  8
27  28  8
27  29  8
9  21  8
9  22  8

$$$$