
 CHEMBL314315

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.7668    0.9876   -4.9840 C   0  0  0  0  0
    4.9885    0.4794   -3.5683 C   0  0  0  0  0
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    3.0303    3.4843    0.2522 C   0  0  0  0  0
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   -3.1792    4.9587    1.6220 C   0  0  0  0  0
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   -3.5110    3.0509    0.3668 C   0  0  0  0  0
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   -0.8503    6.0125    3.4078 O   0  0  0  0  0
   -0.3586    6.6671    1.3088 O   0  0  0  0  0
    5.2727    1.5371    2.3679 N   0  0  0  0  0
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    5.8243   -0.7943    2.8275 C   0  0  0  0  0
    5.7514   -1.1624    1.4729 C   0  0  0  0  0
    5.9901   -2.5705    1.0283 C   0  0  0  0  0
    5.6797    0.9087    4.6701 C   0  0  0  0  0
    4.9069    0.1745   -5.7034 H   0  0  0  0  0
    5.4754    1.7846   -5.2302 H   0  0  0  0  0
    3.7516    1.3780   -5.1067 H   0  0  0  0  0
    6.0048    0.0741   -3.4886 H   0  0  0  0  0
    4.2980   -0.3511   -3.3757 H   0  0  0  0  0
    3.7618    1.9765   -2.6285 H   0  0  0  0  0
    5.4753    2.4080   -2.7346 H   0  0  0  0  0
    4.8522    3.7908   -0.8725 H   0  0  0  0  0
    5.0761    3.7770    0.8677 H   0  0  0  0  0
    3.0914    3.1248    2.3882 H   0  0  0  0  0
    0.6742    3.3082    2.7130 H   0  0  0  0  0
    0.1779    4.1059   -1.5002 H   0  0  0  0  0
    2.5909    3.9003   -1.8293 H   0  0  0  0  0
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    4.7401    1.3666    4.9946 H   0  0  0  0  0
    6.4933    1.6266    4.8128 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  3  1  0  0  0
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  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  6 33  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 44  1  0  0  0
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 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314315

>  <PubChem CID>
11443112

>  <Formula>
C28H25ClN4O2

>  <Molecular Weight>
484.984000

>  <IUPAC Name>
2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C(=NC5=CC=CC=C54)Cl)C(=O)O)N=C(C=C2C)C

>  <Isomeric SMILES>
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C(=NC5=CC=CC=C54)Cl)C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C28H25ClN4O2/c1-4-7-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-5-6-9-21(20)31-26(29)24(23)28(34)35/h5-6,8-14H,4,7,15H2,1-3H3,(H,34,35)

>  <InChI Key>
CPPCOUAVKSXREI-UHFFFAOYSA-N

