10288859
  -OEChem-05072413102D

 54 56  0     0  0  0  0  0  0999 V2000
   12.2439    1.0139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    3.4785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349   -4.5739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349   -3.5739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349   -3.5739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    1.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5227    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349   -2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    3.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235    2.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654    3.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4524    2.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    2.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5820    3.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8378   -0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0319   -0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8378   -2.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0319   -2.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    4.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    4.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287    1.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    4.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    4.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  1  0  0  0  0
  6 31  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 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10288859

> <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+GOCjkwBHr6AeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-4-thiazolyl]ethylthio]-2-methylphenoxy]acetic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22F3NO3S2/c1-3-20-18(27-22(32-20)15-4-6-16(7-5-15)23(24,25)26)10-11-31-17-8-9-19(14(2)12-17)30-13-21(28)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
AKLVAMKGAHZQEI-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>
CCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC(=O)O)C

> <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>
1  12  8
1  15  8
10  12  8
16  19  8
16  20  8
18  22  8
18  27  8
19  24  8
20  25  8
21  22  8
21  26  8
23  24  8
23  25  8
26  28  8
27  28  8
9  10  8
9  15  8

$$$$