
 CHEMBL2048628

 66 68  0  0  0  0  0  0  0  0999 V2000
    7.5315    0.7054    6.3142 C   0  0  0  0  0
    6.9415    1.6270    5.2658 C   0  0  0  0  0
    7.4633    1.2548    3.9917 O   0  0  0  0  0
    6.9771    2.1111    2.9577 C   0  0  0  0  0
    7.5077    1.6302    1.6086 C   0  0  0  0  0
    7.0016    2.4212    0.5314 O   0  0  0  0  0
    7.5291    3.6711    0.3655 C   0  0  0  0  0
    6.6617    4.6068   -0.1925 C   0  0  0  0  0
    7.0735    5.9267   -0.4420 C   0  0  0  0  0
    8.3952    6.3245   -0.1213 C   0  0  0  0  0
    9.2759    5.3654    0.4402 C   0  0  0  0  0
    8.8352    4.0458    0.6628 C   0  0  0  0  0
   10.7083    5.7035    0.7718 C   0  0  0  0  0
    8.8463    7.7047   -0.3857 C   0  0  0  0  0
    8.4338    8.7675    0.4355 C   0  0  0  0  0
    8.8203   10.0917    0.1671 C   0  0  0  0  0
    9.6676   10.3403   -0.9201 C   0  0  0  0  0
   10.0961    9.2949   -1.7371 C   0  0  0  0  0
    9.6804    7.9887   -1.4769 C   0  0  0  0  0
    8.3331   11.2222    1.0422 C   0  0  0  0  0
    9.3148   11.5482    2.0672 N   0  0  0  0  0
   10.3146   12.5012    1.8808 C   0  0  0  0  0
   11.4150   12.4883    2.7477 C   0  0  0  0  0
   12.4107   13.4597    2.6639 C   0  0  0  0  0
   12.3420   14.4919    1.7299 C   0  0  0  0  0
   11.2271   14.5447    0.8910 C   0  0  0  0  0
   10.2231   13.5694    0.9794 C   0  0  0  0  0
   13.4120   15.5479    1.6668 C   0  0  0  0  0
   13.1241   16.6982    2.6206 C   0  0  0  0  0
   14.2005   17.7334    2.5068 C   0  0  0  0  0
   15.2431   17.7674    3.1385 O   0  0  0  0  0
   13.9371   18.6590    1.5655 O   0  0  0  0  0
   13.4452   13.3998    3.5148 F   0  0  0  0  0
    6.0725    6.8875   -1.0319 C   0  0  0  0  0
    7.1504    0.9520    7.3092 H   0  0  0  0  0
    8.6238    0.7839    6.3248 H   0  0  0  0  0
    7.2891   -0.3389    6.0911 H   0  0  0  0  0
    7.2106    2.6652    5.4891 H   0  0  0  0  0
    5.8501    1.5319    5.2584 H   0  0  0  0  0
    7.2997    3.1397    3.1543 H   0  0  0  0  0
    5.8804    2.1021    2.9452 H   0  0  0  0  0
    7.1486    0.6070    1.4420 H   0  0  0  0  0
    8.5993    1.5419    1.5986 H   0  0  0  0  0
    5.6468    4.2975   -0.4356 H   0  0  0  0  0
    9.5444    3.3228    1.0527 H   0  0  0  0  0
   11.1615    4.9354    1.4080 H   0  0  0  0  0
   10.7726    6.6466    1.3237 H   0  0  0  0  0
   11.3015    5.7721   -0.1456 H   0  0  0  0  0
    7.7882    8.5568    1.2870 H   0  0  0  0  0
    9.9992   11.3530   -1.1373 H   0  0  0  0  0
   10.7509    9.4975   -2.5809 H   0  0  0  0  0
   10.0105    7.1850   -2.1322 H   0  0  0  0  0
    7.4149   10.9037    1.5518 H   0  0  0  0  0
    8.0275   12.0768    0.4305 H   0  0  0  0  0
    9.6608   10.7109    2.5302 H   0  0  0  0  0
   11.5126   11.7192    3.5082 H   0  0  0  0  0
   11.1182   15.3521    0.1695 H   0  0  0  0  0
    9.3638   13.6809    0.3261 H   0  0  0  0  0
   13.4985   15.9188    0.6369 H   0  0  0  0  0
   14.3878   15.0989    1.8941 H   0  0  0  0  0
   13.0841   16.3592    3.6625 H   0  0  0  0  0
   12.1536   17.1650    2.4128 H   0  0  0  0  0
   14.7168   19.2531    1.5927 H   0  0  0  0  0
    6.4981    7.4210   -1.8874 H   0  0  0  0  0
    5.7469    7.6061   -0.2732 H   0  0  0  0  0
    5.1827    6.3627   -1.3964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048628

>  <PubChem CID>
23157282

>  <Formula>
C28H32FNO4

>  <Molecular Weight>
465.565000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <Isomeric SMILES>
CCOCCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C

>  <InChI Std. ID>
InChI=1S/C28H32FNO4/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)

>  <InChI Key>
BYYWXHGQMZFTEF-UHFFFAOYSA-N

