
 CHEMBL2048619

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.5462   -2.1873   -2.8479 C   0  0  0  0  0
    4.6019   -1.9669   -1.3532 C   0  0  0  0  0
    5.1208   -0.7157   -0.9410 C   0  0  0  0  0
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    3.6922   -4.2927   -0.8148 C   0  0  0  0  0
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    4.3752   -5.0694   -1.7689 C   0  0  0  0  0
    1.0521   -6.8551    0.2575 C   0  0  0  0  0
   -0.1482   -6.9881   -0.4968 O   0  0  0  0  0
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   -5.0465   -7.3250    2.3578 C   0  0  0  0  0
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    3.9111   -3.4740    2.1237 C   0  0  0  0  0
    5.5814    0.8534    0.9022 O   0  0  0  0  0
    6.0527    1.8638   -0.0030 C   0  0  0  0  0
    5.7166    3.2383    0.5844 C   0  0  0  0  0
    6.6186    3.5959    1.7543 C   0  0  0  0  0
    7.9906    3.4926    1.3763 O   0  0  0  0  0
    8.3365    2.1537    1.0253 C   0  0  0  0  0
    7.5618    1.7123   -0.2094 C   0  0  0  0  0
    3.6432   -2.7295   -3.1414 H   0  0  0  0  0
    5.4396   -2.7199   -3.1865 H   0  0  0  0  0
    4.5141   -1.2321   -3.3841 H   0  0  0  0  0
    5.4747   -0.0443   -1.7157 H   0  0  0  0  0
    4.7620   -0.9864    2.3910 H   0  0  0  0  0
    1.9562   -4.3080    0.4706 H   0  0  0  0  0
    2.4522   -7.8746   -1.8693 H   0  0  0  0  0
    4.4298   -6.8676   -2.9620 H   0  0  0  0  0
    5.2987   -4.7082   -2.2137 H   0  0  0  0  0
    0.8893   -6.2620    1.1670 H   0  0  0  0  0
    1.4082   -7.8491    0.5600 H   0  0  0  0  0
   -2.4575   -6.4874   -1.4306 H   0  0  0  0  0
   -2.5642   -8.0589    3.2727 H   0  0  0  0  0
   -0.4354   -7.9575    2.0882 H   0  0  0  0  0
   -5.0408   -8.1146    3.1203 H   0  0  0  0  0
   -5.8670   -7.5849    1.6761 H   0  0  0  0  0
   -5.3439   -5.1674    2.2539 H   0  0  0  0  0
   -4.4983   -5.6926    3.6975 H   0  0  0  0  0
   -7.3868   -6.3726    5.3673 H   0  0  0  0  0
    4.2148   -4.5073    1.9348 H   0  0  0  0  0
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    4.4174   -3.1724    3.0471 H   0  0  0  0  0
    5.5237    1.8141   -0.9596 H   0  0  0  0  0
    4.6698    3.2751    0.9054 H   0  0  0  0  0
    5.8557    3.9891   -0.2038 H   0  0  0  0  0
    6.4361    4.6328    2.0550 H   0  0  0  0  0
    6.4270    2.9609    2.6264 H   0  0  0  0  0
    9.4106    2.1352    0.8145 H   0  0  0  0  0
    8.1575    1.4910    1.8797 H   0  0  0  0  0
    7.8608    2.3418   -1.0560 H   0  0  0  0  0
    7.8273    0.6767   -0.4471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
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 22 23  1  0  0  0
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 24 25  2  0  0  0
 26 54  1  0  0  0
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 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
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 31 60  1  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048619

>  <PubChem CID>
11236925

>  <Formula>
C29H31FO5

>  <Molecular Weight>
478.560000

>  <IUPAC Name>
3-[4-[[3-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C)OC4CCOCC4

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)F)C)OC4CCOCC4

>  <InChI Std. ID>
InChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)

>  <InChI Key>
GEPQQXLIIGVLQN-UHFFFAOYSA-N

