56942397
  -OEChem-05112405592D

 51 53  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
    3.5878   -0.2697    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
    3.7688    1.4529    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
    3.0878   -2.8086    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
    7.3402    1.9483    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
    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
    4.3352    1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.2007    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 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 51  1  0  0  0  0
  8 31  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56942397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADAyl3hKyj5IIFgisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHr6AeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
VQYUMHWOSXFYTH-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>
CC1=C(C=CC(=C1)SC(C)C2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)SC(C)C2=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>
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  13  3
11  12  8
15  19  8
15  20  8
16  22  8
16  23  8
18  19  8
18  21  8
2  11  8
2  14  8
20  24  8
21  24  8
22  26  8
23  27  8
25  26  8
25  27  8
9  12  8
9  14  8

$$$$