60166650
  -OEChem-05052417062D

 57 59  0     1  0  0  0  0  0999 V2000
    5.1701    0.4348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.2208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -6.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -5.8086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    3.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7688    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    1.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    2.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    3.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699    1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    5.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    4.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    6.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  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 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 57  1  0  0  0  0
  8 33  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 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 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60166650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHr6AeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]butylthio]phenoxy]acetic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]butylthio]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24F3NO3S2/c1-4-5-20(32-18-10-11-19(14(2)12-18)31-13-21(29)30)22-15(3)28-23(33-22)16-6-8-17(9-7-16)24(25,26)27/h6-12,20H,4-5,13H2,1-3H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NSJOUOFECXFWLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
495.11497046

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)OCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)OCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.11497046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  3
12  14  8
17  20  8
17  21  8
19  24  8
19  25  8
2  12  8
2  16  8
20  22  8
21  26  8
22  23  8
23  26  8
24  28  8
25  29  8
27  28  8
27  29  8
9  14  8
9  16  8

$$$$