
 CHEMBL139254

 73 76  0  0  0  0  0  0  0  0999 V2000
    3.0039    3.9380    4.8764 C   0  0  0  0  0
    3.0381    3.1010    3.6038 C   0  0  0  0  0
    4.4209    2.4712    3.4075 C   0  0  0  0  0
    4.5846    1.6248    2.1574 C   0  0  0  0  0
    4.5736    2.2551    0.8870 C   0  0  0  0  0
    4.9211    1.5382   -0.2676 C   0  0  0  0  0
    5.2556    0.1962   -0.1910 C   0  0  0  0  0
    5.2266   -0.4436    1.0394 C   0  0  0  0  0
    4.8615    0.2347    2.2140 C   0  0  0  0  0
    4.8816   -0.7641    3.7121 S   0  0  0  0  0
    3.1873   -1.3581    3.7867 C   0  0  0  0  0
    2.2991   -0.5528    4.5259 C   0  0  0  0  0
    0.9625   -0.9122    4.7121 C   0  0  0  0  0
    0.4849   -2.0948    4.1668 C   0  0  0  0  0
    1.3510   -2.9234    3.4541 C   0  0  0  0  0
    2.7095   -2.5799    3.2719 C   0  0  0  0  0
    3.5820   -3.5655    2.5638 C   0  0  0  0  0
    4.6220   -3.3840    1.9724 O   0  0  0  0  0
    3.0848   -4.8180    2.6555 O   0  0  0  0  0
    4.2757    3.6039    0.8300 O   0  0  0  0  0
    3.5514    3.9741   -0.3476 C   0  0  0  0  0
    2.9909    5.3900   -0.2395 C   0  0  0  0  0
    2.1409    5.6691   -1.4782 C   0  0  0  0  0
    1.6893    7.0246   -1.4997 O   0  0  0  0  0
    1.0994    7.4040   -2.6852 C   0  0  0  0  0
    1.2323    8.7426   -3.0750 C   0  0  0  0  0
    0.6532    9.1665   -4.2922 C   0  0  0  0  0
   -0.0854    8.3022   -5.1279 C   0  0  0  0  0
   -0.2305    6.9783   -4.6772 C   0  0  0  0  0
    0.3511    6.5337   -3.4828 C   0  0  0  0  0
   -0.9806    6.0855   -5.4014 O   0  0  0  0  0
   -0.6767    8.8037   -6.3990 C   0  0  0  0  0
   -1.2353   10.0957   -6.4882 C   0  0  0  0  0
   -1.7898   10.5725   -7.6818 C   0  0  0  0  0
   -1.8084    9.7566   -8.8031 C   0  0  0  0  0
   -1.2710    8.4802   -8.7574 C   0  0  0  0  0
   -0.6991    8.0163   -7.5682 C   0  0  0  0  0
   -2.3515   10.2066   -9.9417 F   0  0  0  0  0
    1.9512    9.7553   -2.2138 C   0  0  0  0  0
    1.0133   10.3880   -1.1953 C   0  0  0  0  0
    2.0210    4.4021    5.0020 H   0  0  0  0  0
    3.7519    4.7374    4.8386 H   0  0  0  0  0
    3.2053    3.3221    5.7588 H   0  0  0  0  0
    2.7719    3.7476    2.7626 H   0  0  0  0  0
    2.2674    2.3255    3.6546 H   0  0  0  0  0
    4.6705    1.8956    4.3045 H   0  0  0  0  0
    5.1822    3.2627    3.3714 H   0  0  0  0  0
    4.9841    2.0117   -1.2409 H   0  0  0  0  0
    5.5545   -0.3505   -1.0807 H   0  0  0  0  0
    5.5306   -1.4860    1.0727 H   0  0  0  0  0
    2.6504    0.3677    4.9877 H   0  0  0  0  0
    0.3020   -0.2705    5.2904 H   0  0  0  0  0
   -0.5537   -2.3844    4.3077 H   0  0  0  0  0
    0.9566   -3.8541    3.0496 H   0  0  0  0  0
    3.7485   -5.3581    2.1760 H   0  0  0  0  0
    2.7219    3.2718   -0.5072 H   0  0  0  0  0
    4.2221    3.9531   -1.2140 H   0  0  0  0  0
    3.8045    6.1194   -0.1501 H   0  0  0  0  0
    2.3922    5.5059    0.6717 H   0  0  0  0  0
    1.2794    4.9922   -1.4485 H   0  0  0  0  0
    2.7363    5.4663   -2.3786 H   0  0  0  0  0
    0.7941   10.2046   -4.5912 H   0  0  0  0  0
    0.1898    5.5078   -3.1765 H   0  0  0  0  0
   -1.0281    5.2398   -4.9284 H   0  0  0  0  0
   -1.2586   10.7475   -5.6174 H   0  0  0  0  0
   -2.2125   11.5703   -7.7366 H   0  0  0  0  0
   -1.2970    7.8504   -9.6404 H   0  0  0  0  0
   -0.2709    7.0160   -7.5630 H   0  0  0  0  0
    2.3818   10.5397   -2.8486 H   0  0  0  0  0
    2.8015    9.2881   -1.7039 H   0  0  0  0  0
    0.1744   10.8923   -1.6875 H   0  0  0  0  0
    1.5494   11.1306   -0.5960 H   0  0  0  0  0
    0.5993    9.6371   -0.5139 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
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 39 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL139254

>  <PubChem CID>
9872540

>  <Formula>
C33H33FO5S

>  <Molecular Weight>
560.680000

>  <IUPAC Name>
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfanylbenzoic acid

>  <XlogP>
9.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C=CC=C1SC2=CC=CC=C2C(=O)O)OCCCOC3=C(C=C(C(=C3)O)C4=CC=C(C=C4)F)CC

>  <Isomeric SMILES>
CCCC1=C(C=CC=C1SC2=CC=CC=C2C(=O)O)OCCCOC3=C(C=C(C(=C3)O)C4=CC=C(C=C4)F)CC

>  <InChI Std. ID>
InChI=1S/C33H33FO5S/c1-3-9-25-29(11-7-13-31(25)40-32-12-6-5-10-26(32)33(36)37)38-18-8-19-39-30-21-28(35)27(20-22(30)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)

>  <InChI Key>
CAVSVHMDTRPSFI-UHFFFAOYSA-N

