
 CHEMBL86437

 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.4508    2.6519   -2.0719 C   0  0  0  0  0
   -1.4529    3.7402   -1.7200 C   0  0  0  0  0
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   -0.7947   -5.5690    0.6435 C   0  0  0  0  0
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   -3.7337   -5.3787   -1.3578 C   0  0  0  0  0
   -4.5359   -4.4684   -2.0467 C   0  0  0  0  0
   -4.2007   -3.1257   -2.0406 C   0  0  0  0  0
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    0.8343   -4.0715    1.6113 C   0  0  0  0  0
    1.8195   -4.7852    1.5675 O   0  0  0  0  0
    0.7225   -3.0748    2.5019 O   0  0  0  0  0
    3.2023    2.3818   -0.9087 N   0  0  0  0  0
    4.2469    2.2292   -1.7565 C   0  0  0  0  0
    4.1692    2.4064   -3.1427 C   0  0  0  0  0
    2.9613    2.8008   -3.7488 C   0  0  0  0  0
    2.8490    2.9268   -5.2354 C   0  0  0  0  0
    5.5480    1.8372   -1.1169 C   0  0  0  0  0
   -3.4725    3.0144   -1.9176 H   0  0  0  0  0
   -2.3121    1.7634   -1.4510 H   0  0  0  0  0
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   -1.6044    4.0688   -0.6872 H   0  0  0  0  0
   -1.6537    4.6171   -2.3482 H   0  0  0  0  0
   -0.3113    3.0212    0.7566 H   0  0  0  0  0
    1.3608    2.5369    1.0118 H   0  0  0  0  0
    1.9390    0.1907   -0.4904 H   0  0  0  0  0
    1.2421   -2.1228   -0.6385 H   0  0  0  0  0
   -2.5019   -1.1149    1.2533 H   0  0  0  0  0
   -1.8445    1.2434    1.3058 H   0  0  0  0  0
   -0.2406   -6.3939    1.0868 H   0  0  0  0  0
   -3.9906   -6.4353   -1.3824 H   0  0  0  0  0
   -5.4084   -4.8173   -2.5930 H   0  0  0  0  0
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   -2.8325   -1.6416   -1.3704 H   0  0  0  0  0
    1.5878   -3.0521    2.9610 H   0  0  0  0  0
    5.0481    2.2357   -3.7589 H   0  0  0  0  0
    3.8287    3.0867   -5.6967 H   0  0  0  0  0
    2.2098    3.7734   -5.5036 H   0  0  0  0  0
    2.4151    2.0114   -5.6512 H   0  0  0  0  0
    6.3203    1.6191   -1.8607 H   0  0  0  0  0
    5.4056    0.9416   -0.5034 H   0  0  0  0  0
    5.9042    2.6510   -0.4776 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 31  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 33 56  1  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86437

>  <PubChem CID>
11316515

>  <Formula>
C27H24N4O2

>  <Molecular Weight>
436.515000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=NC5=CC=CC=C54)C(=O)O)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=NC5=CC=CC=C54)C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C27H24N4O2/c1-4-23-30-25-16(2)13-17(3)29-26(25)31(23)15-18-9-11-19(12-10-18)24-20-7-5-6-8-22(20)28-14-21(24)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)

>  <InChI Key>
BBIRQLGPAHOEOT-UHFFFAOYSA-N

