
 CHEMBL173054

 53 55  0  0  0  0  0  0  0  0999 V2000
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    0.5899    2.4150    2.0795 H   0  0  0  0  0
    1.8987    1.3680    1.5246 H   0  0  0  0  0
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    2.2656   -9.4960   -0.8302 H   0  0  0  0  0
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  4  8  1  0  0  0
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  6  7  2  0  0  0
  6 35  1  0  0  0
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  8 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL173054

>  <PubChem CID>
10763577

>  <Formula>
C25H23NO4

>  <Molecular Weight>
401.462000

>  <IUPAC Name>
2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)COC2=CC(=C(C=C2)C#N)OC(C3=CC=CC=C3C)C(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)COC2=CC(=C(C=C2)C#N)OC(C3=CC=CC=C3C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H23NO4/c1-16-7-4-5-10-21(16)24(25(27)28)30-23-13-20(12-11-19(23)14-26)29-15-22-17(2)8-6-9-18(22)3/h4-13,24H,15H2,1-3H3,(H,27,28)

>  <InChI Key>
AUVIGAAEGZUWRS-UHFFFAOYSA-N

