
 CHEMBL335066

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.6548    0.2142    2.6878 C   0  0  0  0  0
    2.2622   -0.1080    1.3315 C   0  0  0  0  0
    3.1270    1.0486    0.8188 C   0  0  0  0  0
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    9.6261   -2.2467    1.7440 N   0  0  0  0  0
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    4.0659    3.0744   -1.3990 C   0  0  0  0  0
    3.9836    3.7685   -0.3940 O   0  0  0  0  0
    4.7568    3.5458   -2.4653 O   0  0  0  0  0
    1.0602   -0.6312    3.0477 H   0  0  0  0  0
    1.0000    1.0890    2.6260 H   0  0  0  0  0
    2.4347    0.4199    3.4282 H   0  0  0  0  0
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    2.8638   -1.0200    1.4240 H   0  0  0  0  0
    3.9327    1.2341    1.5361 H   0  0  0  0  0
    2.5195    1.9583    0.8085 H   0  0  0  0  0
    7.9820   -0.6481    0.2923 H   0  0  0  0  0
    5.1816   -3.4032   -1.4589 H   0  0  0  0  0
    3.4857   -1.6377   -1.4943 H   0  0  0  0  0
    8.6905   -2.9709   -0.6285 H   0  0  0  0  0
    7.4403   -4.1722   -0.8920 H   0  0  0  0  0
   10.6641   -2.0442    4.9766 H   0  0  0  0  0
    8.8684   -3.0483    6.4833 H   0  0  0  0  0
    9.4303   -4.6538    5.9547 H   0  0  0  0  0
    7.7162   -4.2048    5.8095 H   0  0  0  0  0
   12.3605   -1.2742    3.1053 H   0  0  0  0  0
   11.1642    0.0505    3.1208 H   0  0  0  0  0
   11.6170   -0.7307    1.5929 H   0  0  0  0  0
    5.9346   -6.3974    1.5989 H   0  0  0  0  0
    6.0196   -5.5109    0.0916 H   0  0  0  0  0
    4.2747   -4.7992    2.5153 H   0  0  0  0  0
    3.7252   -5.4595    0.9652 H   0  0  0  0  0
    4.3737   -3.8149    1.0564 H   0  0  0  0  0
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    5.7191    2.0814    0.8494 H   0  0  0  0  0
    6.7570    2.1182   -0.5949 H   0  0  0  0  0
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    1.4241    3.4325   -0.7470 H   0  0  0  0  0
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    2.0883    0.0428   -3.3467 H   0  0  0  0  0
    5.0868    4.4171   -2.1615 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  1  0  0  0
  3 41  1  0  0  0
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  4 26  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
  6 25  1  0  0  0
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  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
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 33 35  1  0  0  0
 33 34  2  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335066

>  <PubChem CID>
10027714

>  <Formula>
C29H34N4O2

>  <Molecular Weight>
470.617000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(C1=C(C=C(C=C1)CN2C(=NC3=C2N=C(C=C3C)C)CC)C)C(C4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
CCCN(C1=C(C=C(C=C1)CN2C(=NC3=C2N=C(C=C3C)C)CC)C)C(C4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H34N4O2/c1-6-15-32(27(29(34)35)23-11-9-8-10-12-23)24-14-13-22(17-19(24)3)18-33-25(7-2)31-26-20(4)16-21(5)30-28(26)33/h8-14,16-17,27H,6-7,15,18H2,1-5H3,(H,34,35)

>  <InChI Key>
AXZWSJDQELCLKP-UHFFFAOYSA-N

