69521812
  -OEChem-04192406312D

 54 56  0     1  0  0  0  0  0999 V2000
    8.5657   -0.4609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -6.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747   -5.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747   -5.0487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    4.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    6.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837   -0.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.3262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5400    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    2.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    3.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    3.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    2.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402    0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    5.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    4.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -2.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -2.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9609    1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 54  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  3  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 31  1  0  0  0  0
 24 46  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69521812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADByh3hIyj5IIFgisAyTyTAKC+KBhKDgImDV2TJgNJrLksR+GeCjkwBHrqAeQwGAOYAACAAAIAADAAAQAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22F3NO3S/c1-4-19(23(29)30)31-20-11-5-16(13-14(20)2)6-12-21-15(3)28-22(32-21)17-7-9-18(10-8-17)24(25,26)27/h5-13,19H,4H2,1-3H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RIWIEDPBPUEIPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
461.12724922

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)OC1=C(C=C(C=C1)C=CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)OC1=C(C=C(C=C1)C=CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.12724922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  21  8
11  12  8
11  15  8
12  14  8
13  14  8
13  16  8
15  16  8
17  23  8
19  24  1
20  26  8
20  27  8
26  29  8
27  30  8
28  29  8
28  30  8
8  21  8
8  23  8
9  10  3

$$$$