
 CHEMBL137330

 59 62  0  0  0  0  0  0  0  0999 V2000
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    4.1479    0.9240   -7.1390 O   0  0  0  0  0
    3.3009    0.2592   -5.2014 O   0  0  0  0  0
    5.2719   -1.9027   -5.0353 H   0  0  0  0  0
    6.1126   -1.2930   -6.4608 H   0  0  0  0  0
    5.5510   -2.9659   -6.4262 H   0  0  0  0  0
    4.7914   -1.0494   -8.7046 H   0  0  0  0  0
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    2.7284   -2.1294   -5.0421 H   0  0  0  0  0
    3.7070   -4.2311   -5.9809 H   0  0  0  0  0
    2.7530   -4.0140   -7.4512 H   0  0  0  0  0
    0.6474   -4.0768   -6.1135 H   0  0  0  0  0
    1.6017   -4.2762   -4.6354 H   0  0  0  0  0
    1.5823   -6.2302   -6.9929 H   0  0  0  0  0
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    8.6241  -14.4432   -3.2489 H   0  0  0  0  0
    3.3063    1.2381   -5.1526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 26 56  1  0  0  0
 27 28  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137330

>  <PubChem CID>
10477988

>  <Formula>
C26H27NO5

>  <Molecular Weight>
433.504000

>  <IUPAC Name>
6-[4-(1,3-benzodioxol-5-yl)-6-phenylpyridin-2-yl]oxy-2,2-dimethylhexanoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H27NO5/c1-26(2,25(28)29)12-6-7-13-30-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)32-17-31-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29)

>  <InChI Key>
BHZGPWWJYFBUPW-UHFFFAOYSA-N

