22727996
  -OEChem-05122403102D

 47 49  0     0  0  0  0  0  0999 V2000
    6.8000   -0.9700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.6856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -2.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -6.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -5.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -5.5578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.5578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    1.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984    0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    1.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    2.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    3.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    4.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    5.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 27  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22727996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQAAAAADAyl3hqyj5IIFAisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHqqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methylthio]-2-methylphenoxy]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)15-5-3-13(8-16(15)22)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KJRNIGKGSVRORK-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
470.05077337

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16F4NO3S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.05077337

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
1  14  8
10  13  8
10  14  8
11  13  8
15  18  8
15  19  8
16  20  8
16  26  8
17  20  8
17  22  8
18  24  8
19  25  8
21  24  8
21  25  8
22  27  8
26  27  8

$$$$