
 CHEMBL86562

 62 66  0  0  0  0  0  0  0  0999 V2000
   -2.2650    2.9083   -1.9461 C   0  0  0  0  0
   -1.2769    3.9490   -1.4508 C   0  0  0  0  0
    0.1409    3.5250   -1.6514 C   0  0  0  0  0
    0.7982    3.6337   -2.7949 N   0  0  0  0  0
    2.0836    3.2274   -2.5295 C   0  0  0  0  0
    2.2207    2.8957   -1.1910 C   0  0  0  0  0
    0.9523    2.9838   -0.6738 N   0  0  0  0  0
    0.5743    2.4814    0.6388 C   0  0  0  0  0
    0.1350    1.0332    0.5669 C   0  0  0  0  0
    1.0085    0.0489    0.0835 C   0  0  0  0  0
    0.5901   -1.2703   -0.0736 C   0  0  0  0  0
   -0.7013   -1.6676    0.2943 C   0  0  0  0  0
   -1.5548   -0.6966    0.8452 C   0  0  0  0  0
   -1.1461    0.6391    0.9712 C   0  0  0  0  0
   -1.1270   -3.0709    0.0936 C   0  0  0  0  0
   -0.4745   -4.1210    0.7744 C   0  0  0  0  0
   -0.7869   -5.4520    0.4967 C   0  0  0  0  0
   -1.7694   -5.7594   -0.3771 N   0  0  0  0  0
   -2.4394   -4.7846   -1.0053 C   0  0  0  0  0
   -3.4577   -5.1622   -1.8711 C   0  0  0  0  0
   -4.1947   -4.2296   -2.6009 C   0  0  0  0  0
   -3.8983   -2.8818   -2.4804 C   0  0  0  0  0
   -2.8828   -2.4782   -1.6137 C   0  0  0  0  0
   -2.1505   -3.4142   -0.8355 C   0  0  0  0  0
   -0.0784   -6.5029    1.1017 N   0  0  0  0  0
   -0.3234   -7.8255    0.5517 C   0  0  0  0  0
    0.5878   -3.8283    1.7479 C   0  0  0  0  0
    1.7868   -3.9262    1.5878 O   0  0  0  0  0
    0.0489   -3.3759    2.8963 O   0  0  0  0  0
    3.3324    2.4890   -0.5492 N   0  0  0  0  0
    4.4078    2.3812   -1.3666 C   0  0  0  0  0
    4.3876    2.6594   -2.7378 C   0  0  0  0  0
    3.2049    3.0931   -3.3638 C   0  0  0  0  0
    3.1491    3.3365   -4.8384 C   0  0  0  0  0
    5.6933    1.9666   -0.7098 C   0  0  0  0  0
   -3.2902    3.2694   -1.8131 H   0  0  0  0  0
   -2.1657    1.9673   -1.4006 H   0  0  0  0  0
   -2.1178    2.6950   -3.0094 H   0  0  0  0  0
   -1.4783    4.1868   -0.4023 H   0  0  0  0  0
   -1.4379    4.8803   -2.0077 H   0  0  0  0  0
   -0.2173    3.1235    1.0360 H   0  0  0  0  0
    1.4320    2.5809    1.3138 H   0  0  0  0  0
    2.0295    0.2965   -0.2011 H   0  0  0  0  0
    1.2938   -1.9901   -0.4912 H   0  0  0  0  0
   -2.5594   -0.9732    1.1616 H   0  0  0  0  0
   -1.8496    1.3666    1.3704 H   0  0  0  0  0
   -3.6822   -6.2211   -1.9844 H   0  0  0  0  0
   -4.9854   -4.5624   -3.2683 H   0  0  0  0  0
   -4.4490   -2.1443   -3.0584 H   0  0  0  0  0
   -2.6636   -1.4146   -1.5565 H   0  0  0  0  0
   -0.1841   -6.4648    2.1120 H   0  0  0  0  0
   -0.0095   -7.8731   -0.4985 H   0  0  0  0  0
   -1.3705   -8.1256    0.6403 H   0  0  0  0  0
    0.2806   -8.5552    1.1018 H   0  0  0  0  0
    0.8270   -3.1237    3.4353 H   0  0  0  0  0
    5.2941    2.5342   -3.3241 H   0  0  0  0  0
    4.1515    3.3432   -5.2825 H   0  0  0  0  0
    2.6797    4.2998   -5.0502 H   0  0  0  0  0
    2.5687    2.5425   -5.3230 H   0  0  0  0  0
    6.3184    1.3845   -1.3947 H   0  0  0  0  0
    5.4907    1.3414    0.1672 H   0  0  0  0  0
    6.2463    2.8528   -0.3870 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
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 33  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 46  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86562

>  <PubChem CID>
11351776

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c1-5-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)31-26(29-4)24(23)28(34)35/h6-14H,5,15H2,1-4H3,(H,29,31)(H,34,35)

>  <InChI Key>
CFKCMOXRJNHAFP-UHFFFAOYSA-N

