
 CHEMBL87842

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.1130   -0.6921   -2.2056 C   0  0  0  0  0
    2.2366    0.8209   -2.2377 C   0  0  0  0  0
    3.0143    1.3513   -1.0779 C   0  0  0  0  0
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    3.5066    2.4718    0.7761 C   0  0  0  0  0
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    1.0683    2.0689    0.4134 C   0  0  0  0  0
    0.6365    0.8660    1.2219 C   0  0  0  0  0
    1.1411    0.6677    2.5138 C   0  0  0  0  0
    0.8521   -0.4993    3.2230 C   0  0  0  0  0
    0.0356   -1.4990    2.6733 C   0  0  0  0  0
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   -0.2313   -0.0964    0.6914 C   0  0  0  0  0
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   -0.7288   -2.7007    4.7094 C   0  0  0  0  0
   -0.9438   -3.8543    5.4691 C   0  0  0  0  0
   -0.6315   -5.1024    4.9430 C   0  0  0  0  0
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    0.1331   -4.0383    2.8973 C   0  0  0  0  0
    0.7314   -4.2633    1.5613 C   0  0  0  0  0
    0.4095   -5.1431    0.7843 O   0  0  0  0  0
    1.7715   -3.4513    1.3227 O   0  0  0  0  0
    3.4195    3.2190    1.8940 N   0  0  0  0  0
    4.6283    3.5061    2.4350 C   0  0  0  0  0
    5.8525    3.0738    1.9112 C   0  0  0  0  0
    5.8956    2.3002    0.7375 C   0  0  0  0  0
    7.1929    1.7895    0.1941 C   0  0  0  0  0
    4.6147    4.3983    3.6441 C   0  0  0  0  0
    1.5560   -1.0413   -3.0813 H   0  0  0  0  0
    1.5864   -1.0342   -1.3112 H   0  0  0  0  0
    3.0972   -1.1716   -2.2165 H   0  0  0  0  0
    1.2434    1.2745   -2.2993 H   0  0  0  0  0
    2.7583    1.1110   -3.1586 H   0  0  0  0  0
    0.4677    2.1828   -0.4937 H   0  0  0  0  0
    0.9286    2.9868    0.9959 H   0  0  0  0  0
    1.8017    1.4037    2.9692 H   0  0  0  0  0
    1.3080   -0.6391    4.2013 H   0  0  0  0  0
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   -0.7958   -6.0013    5.5320 H   0  0  0  0  0
    0.1427   -6.1753    3.2501 H   0  0  0  0  0
    2.0949   -3.7039    0.4333 H   0  0  0  0  0
    6.7784    3.3434    2.4130 H   0  0  0  0  0
    8.0413    2.3627    0.5813 H   0  0  0  0  0
    7.2089    1.8652   -0.8974 H   0  0  0  0  0
    7.3258    0.7405    0.4779 H   0  0  0  0  0
    5.4538    4.1768    4.3105 H   0  0  0  0  0
    3.6898    4.2574    4.2124 H   0  0  0  0  0
    4.6762    5.4447    3.3288 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 27  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 15 16  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL87842

>  <PubChem CID>
19008869

>  <Formula>
C24H23N3O2

>  <Molecular Weight>
385.467000

>  <IUPAC Name>
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C24H23N3O2/c1-4-21-26-22-15(2)13-16(3)25-23(22)27(21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)24(28)29/h5-13H,4,14H2,1-3H3,(H,28,29)

>  <InChI Key>
CRKLJDSSQSUXJQ-UHFFFAOYSA-N

