
 CHEMBL71485

 61 64  0  0  0  0  0  0  0  0999 V2000
   -1.6504    3.3309   -2.4309 C   0  0  0  0  0
   -0.6228    4.0333   -1.5563 C   0  0  0  0  0
    0.7353    3.4289   -1.7085 C   0  0  0  0  0
    1.4367    3.4675   -2.8290 N   0  0  0  0  0
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    0.9869    2.4102    0.6202 C   0  0  0  0  0
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    1.1189   -0.1043    0.7882 C   0  0  0  0  0
    0.5525   -1.3731    0.6519 C   0  0  0  0  0
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   -1.0274    0.8966    0.3613 C   0  0  0  0  0
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   -5.2661   -3.5783    1.7985 C   0  0  0  0  0
   -4.1048   -3.8191    2.5271 C   0  0  0  0  0
   -2.8528   -3.6046    1.9451 C   0  0  0  0  0
   -1.2411   -3.2902   -1.4907 C   0  0  0  0  0
    0.1361   -3.0484   -2.1190 C   0  0  0  0  0
   -1.5449   -4.7634   -1.6434 C   0  0  0  0  0
   -0.8733   -5.6915   -1.2196 O   0  0  0  0  0
   -2.6816   -4.9972   -2.3265 O   0  0  0  0  0
    3.6697    1.8030   -0.5867 N   0  0  0  0  0
    4.7362    1.5618   -1.3868 C   0  0  0  0  0
    4.8078    1.9112   -2.7408 C   0  0  0  0  0
    3.7348    2.5693   -3.3672 C   0  0  0  0  0
    3.7956    2.9089   -4.8233 C   0  0  0  0  0
    5.9194    0.8965   -0.7415 C   0  0  0  0  0
   -2.6386    3.7795   -2.2873 H   0  0  0  0  0
   -1.7221    2.2656   -2.1914 H   0  0  0  0  0
   -1.3920    3.4149   -3.4918 H   0  0  0  0  0
   -0.9642    4.0259   -0.5185 H   0  0  0  0  0
   -0.5660    5.0877   -1.8526 H   0  0  0  0  0
    0.3010    3.1798    0.9859 H   0  0  0  0  0
    1.8545    2.4315    1.2905 H   0  0  0  0  0
    2.1875   -0.0207    0.9821 H   0  0  0  0  0
    1.1966   -2.2442    0.7569 H   0  0  0  0  0
   -2.6432   -0.4386   -0.0574 H   0  0  0  0  0
   -1.6688    1.7665    0.2481 H   0  0  0  0  0
   -0.6896   -3.6344    0.5514 H   0  0  0  0  0
   -3.9013   -2.5384   -1.1187 H   0  0  0  0  0
   -6.0823   -2.9239   -0.0825 H   0  0  0  0  0
   -6.2394   -3.7443    2.2526 H   0  0  0  0  0
   -4.1710   -4.1735    3.5525 H   0  0  0  0  0
   -1.9592   -3.7936    2.5361 H   0  0  0  0  0
   -1.9588   -2.7107   -2.0836 H   0  0  0  0  0
    0.9335   -3.5242   -1.5377 H   0  0  0  0  0
    0.3554   -1.9792   -2.2014 H   0  0  0  0  0
    0.1793   -3.4650   -3.1322 H   0  0  0  0  0
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    5.7006    1.6729   -3.3135 H   0  0  0  0  0
    4.7307    3.4272   -5.0573 H   0  0  0  0  0
    2.9672    3.5623   -5.1147 H   0  0  0  0  0
    3.7359    1.9941   -5.4219 H   0  0  0  0  0
    6.2605    0.0497   -1.3452 H   0  0  0  0  0
    5.6584    0.5190    0.2524 H   0  0  0  0  0
    6.7376    1.6151   -0.6336 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 30  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
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 22 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 27 28  2  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71485

>  <PubChem CID>
10071193

>  <Formula>
C27H29N3O2

>  <Molecular Weight>
427.548000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CCC1=NC2=C(N1CC3=CC=C(C=C3)[C@H](C4=CC=CC=C4)[C@H](C)C(=O)O)N=C(C=C2C)C

>  <InChI Std. ID>
InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24-/m0/s1

>  <InChI Key>
CMNGXYDMBZROEM-CYFREDJKSA-N

