
 CHEMBL2048622

 67 69  0  0  0  0  0  0  0  0999 V2000
    7.0450    1.7022    6.8888 C   0  0  0  0  0
    6.7423    2.3592    5.5575 C   0  0  0  0  0
    7.6686    1.6108    4.2274 S   0  0  0  0  0
    9.0772    1.8774    4.4513 O   0  0  0  0  0
    7.1828    0.2571    4.0491 O   0  0  0  0  0
    7.1612    2.5604    2.8182 C   0  0  0  0  0
    7.8149    2.0288    1.5564 C   0  0  0  0  0
    7.3968    2.7898    0.4172 O   0  0  0  0  0
    7.9515    4.0297    0.2610 C   0  0  0  0  0
    7.1141    4.9871   -0.3058 C   0  0  0  0  0
    7.5612    6.2976   -0.5420 C   0  0  0  0  0
    8.8877    6.6615   -0.2006 C   0  0  0  0  0
    9.7384    5.6789    0.3658 C   0  0  0  0  0
    9.2633    4.3696    0.5755 C   0  0  0  0  0
   11.1746    5.9816    0.7156 C   0  0  0  0  0
    9.3744    8.0320   -0.4506 C   0  0  0  0  0
    8.9964    9.0939    0.3879 C   0  0  0  0  0
    9.4135   10.4105    0.1326 C   0  0  0  0  0
   10.2580   10.6528   -0.9578 C   0  0  0  0  0
   10.6547    9.6069   -1.7905 C   0  0  0  0  0
   10.2083    8.3083   -1.5437 C   0  0  0  0  0
    8.9640   11.5388    1.0287 C   0  0  0  0  0
    9.9006   11.7548    2.0815 O   0  0  0  0  0
   10.8806   12.6928    1.9282 C   0  0  0  0  0
   11.9693   12.5339    2.7866 C   0  0  0  0  0
   13.0305   13.4323    2.7467 C   0  0  0  0  0
   13.0361   14.5094    1.8594 C   0  0  0  0  0
   11.9339   14.6798    1.0147 C   0  0  0  0  0
   10.8617   13.7783    1.0513 C   0  0  0  0  0
   14.1813   15.4864    1.8435 C   0  0  0  0  0
   13.9867   16.5971    2.8655 C   0  0  0  0  0
   15.1329   17.5590    2.7937 C   0  0  0  0  0
   16.1814   17.4833    3.4091 O   0  0  0  0  0
   14.9243   18.5537    1.9101 O   0  0  0  0  0
   14.0602   13.2567    3.5870 F   0  0  0  0  0
    6.5944    7.2867   -1.1418 C   0  0  0  0  0
    6.4586    2.1696    7.6857 H   0  0  0  0  0
    8.1053    1.7986    7.1434 H   0  0  0  0  0
    6.8026    0.6350    6.8668 H   0  0  0  0  0
    7.0052    3.4206    5.5861 H   0  0  0  0  0
    5.6803    2.2580    5.3144 H   0  0  0  0  0
    7.4324    3.6037    3.0050 H   0  0  0  0  0
    6.0709    2.5034    2.7394 H   0  0  0  0  0
    7.4719    1.0028    1.3778 H   0  0  0  0  0
    8.9041    1.9584    1.6355 H   0  0  0  0  0
    6.0966    4.7032   -0.5671 H   0  0  0  0  0
    9.9522    3.6262    0.9646 H   0  0  0  0  0
   11.6056    5.1946    1.3440 H   0  0  0  0  0
   11.2531    6.9149    1.2818 H   0  0  0  0  0
   11.7775    6.0510   -0.1953 H   0  0  0  0  0
    8.3582    8.8890    1.2463 H   0  0  0  0  0
   10.6146   11.6584   -1.1670 H   0  0  0  0  0
   11.3097    9.8027   -2.6355 H   0  0  0  0  0
   10.5148    7.5042   -2.2098 H   0  0  0  0  0
    8.0180   11.2553    1.5068 H   0  0  0  0  0
    8.7183   12.4311    0.4460 H   0  0  0  0  0
   11.9991   11.7067    3.4892 H   0  0  0  0  0
   11.8959   15.5214    0.3256 H   0  0  0  0  0
   10.0247   13.9746    0.3910 H   0  0  0  0  0
   14.2869   15.9096    0.8358 H   0  0  0  0  0
   15.1228   14.9541    2.0322 H   0  0  0  0  0
   13.9348   16.2023    3.8871 H   0  0  0  0  0
   13.0495   17.1421    2.6993 H   0  0  0  0  0
   15.7449   19.0885    1.9592 H   0  0  0  0  0
    7.0435    7.8063   -1.9940 H   0  0  0  0  0
    6.2837    8.0159   -0.3870 H   0  0  0  0  0
    5.6926    6.7882   -1.5134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048622

>  <PubChem CID>
11226058

>  <Formula>
C28H31FO6S

>  <Molecular Weight>
514.608000

>  <IUPAC Name>
3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCS(=O)(=O)CCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <Isomeric SMILES>
CCS(=O)(=O)CCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <InChI Std. ID>
InChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)

>  <InChI Key>
HUBPXUHEJRXYHI-UHFFFAOYSA-N

