
 CHEMBL92353

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.9064   -1.3748   -0.2098 C   0  0  0  0  0
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    2.1892   -0.7026    2.6334 C   0  0  0  0  0
    2.2138   -1.0961    4.0806 C   0  0  0  0  0
    1.4509   -1.8724    4.6301 O   0  0  0  0  0
    3.2405   -0.5449    4.7544 O   0  0  0  0  0
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   -1.7202   -0.4664    0.6901 N   0  0  0  0  0
    6.9348   -1.1631   -0.5230 H   0  0  0  0  0
    5.5364   -2.1699   -0.8638 H   0  0  0  0  0
    5.9435   -1.7315    0.8234 H   0  0  0  0  0
    6.7287    1.1253   -0.7837 H   0  0  0  0  0
    5.4064    3.1909   -0.9516 H   0  0  0  0  0
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    2.5255   -3.7007   -1.3363 H   0  0  0  0  0
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    1.4984   -7.8156   -2.1790 H   0  0  0  0  0
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    1.7589   -6.4012   -6.9438 H   0  0  0  0  0
    2.2865   -6.1008   -4.5338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL92353

>  <PubChem CID>
10668808

>  <Formula>
C24H22N2O4

>  <Molecular Weight>
402.450000

>  <IUPAC Name>
(4R)-4-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC=NC=C3)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1[C@@H](CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC=NC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C24H22N2O4/c1-17-4-2-3-5-21(17)22(8-9-24(27)28)30-23-14-20(7-6-19(23)15-25)29-16-18-10-12-26-13-11-18/h2-7,10-14,22H,8-9,16H2,1H3,(H,27,28)/t22-/m1/s1

>  <InChI Key>
DWRDDFDMTNOIAR-JOCHJYFZSA-N

