
 CHEMBL136034

 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.2623    2.9437   -2.4376 C   0  0  0  0  0
   -0.4148    4.0733   -1.8768 C   0  0  0  0  0
    1.0151    3.6768   -1.7030 C   0  0  0  0  0
    1.9516    3.8079   -2.6279 N   0  0  0  0  0
    3.1082    3.3246   -2.0641 C   0  0  0  0  0
    2.8876    2.9455   -0.7489 C   0  0  0  0  0
    1.5352    3.0921   -0.5659 N   0  0  0  0  0
    0.8070    2.5377    0.5641 C   0  0  0  0  0
    0.3785    1.0960    0.3601 C   0  0  0  0  0
    0.9372    0.2645   -0.6217 C   0  0  0  0  0
    0.5886   -1.0815   -0.7089 C   0  0  0  0  0
   -0.3118   -1.6532    0.1891 C   0  0  0  0  0
   -0.9125   -0.8225    1.1386 C   0  0  0  0  0
   -0.5658    0.5335    1.2312 C   0  0  0  0  0
   -0.5028   -3.0260    0.1468 N   0  0  0  0  0
   -1.6074   -3.5126   -0.6760 C   0  0  0  0  0
   -1.0909   -3.9539   -2.0388 C   0  0  0  0  0
    0.0324   -3.8883    1.2371 C   0  0  0  0  0
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    1.9956   -2.5773    2.2347 C   0  0  0  0  0
    3.3573   -2.3012    2.3816 C   0  0  0  0  0
    4.2990   -3.1001    1.7477 C   0  0  0  0  0
    3.8751   -4.1699    0.9633 C   0  0  0  0  0
    2.5084   -4.4432    0.8068 C   0  0  0  0  0
    2.1050   -5.7834   -0.2108 Cl  0  0  0  0  0
   -0.8242   -3.8296    2.5221 C   0  0  0  0  0
   -0.5397   -3.3688    3.6166 O   0  0  0  0  0
   -2.0513   -4.3918    2.3621 O   0  0  0  0  0
    3.7697    2.4204    0.1220 N   0  0  0  0  0
    5.0004    2.2429   -0.4141 C   0  0  0  0  0
    5.3407    2.5626   -1.7339 C   0  0  0  0  0
    4.3887    3.1252   -2.6041 C   0  0  0  0  0
    4.7239    3.3809   -4.0396 C   0  0  0  0  0
    6.0442    1.6519    0.4910 C   0  0  0  0  0
   -2.2842    3.2922   -2.6176 H   0  0  0  0  0
   -1.3187    2.0996   -1.7451 H   0  0  0  0  0
   -0.8564    2.5737   -3.3851 H   0  0  0  0  0
   -0.8402    4.4295   -0.9329 H   0  0  0  0  0
   -0.4563    4.9222   -2.5697 H   0  0  0  0  0
   -0.0654    3.1744    0.7437 H   0  0  0  0  0
    1.4544    2.6064    1.4466 H   0  0  0  0  0
    1.6816    0.6230   -1.3267 H   0  0  0  0  0
    1.0777   -1.7053   -1.4536 H   0  0  0  0  0
   -1.6321   -1.2271    1.8440 H   0  0  0  0  0
   -1.0219    1.1372    2.0133 H   0  0  0  0  0
   -2.3797   -2.7443   -0.8067 H   0  0  0  0  0
   -2.0992   -4.3677   -0.2003 H   0  0  0  0  0
   -0.6614   -3.1145   -2.5947 H   0  0  0  0  0
   -1.9063   -4.3711   -2.6377 H   0  0  0  0  0
   -0.3162   -4.7203   -1.9382 H   0  0  0  0  0
   -0.0863   -4.9325    0.9243 H   0  0  0  0  0
    1.2898   -1.9113    2.7283 H   0  0  0  0  0
    3.6736   -1.4507    2.9812 H   0  0  0  0  0
    5.3585   -2.8854    1.8554 H   0  0  0  0  0
    4.6179   -4.7860    0.4622 H   0  0  0  0  0
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    6.3468    2.3618   -2.0935 H   0  0  0  0  0
    5.7382    3.7798   -4.1374 H   0  0  0  0  0
    4.0341    4.1061   -4.4823 H   0  0  0  0  0
    4.6553    2.4469   -4.6064 H   0  0  0  0  0
    6.5036    0.7756    0.0228 H   0  0  0  0  0
    5.6012    1.3329    1.4402 H   0  0  0  0  0
    6.8186    2.3946    0.7054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 32  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
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 15 18  1  0  0  0
 15 16  1  0  0  0
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 18 26  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
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 29 30  2  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136034

>  <PubChem CID>
9982458

>  <Formula>
C27H29ClN4O2

>  <Molecular Weight>
477.005000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)N(CC)C(C4=CC=CC=C4Cl)C(=O)O)N=C(C=C2C)C

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)N(CC)C(C4=CC=CC=C4Cl)C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C27H29ClN4O2/c1-5-23-30-24-17(3)15-18(4)29-26(24)32(23)16-19-11-13-20(14-12-19)31(6-2)25(27(33)34)21-9-7-8-10-22(21)28/h7-15,25H,5-6,16H2,1-4H3,(H,33,34)

>  <InChI Key>
CQVZPQFZYLIETQ-UHFFFAOYSA-N

