
 CHEMBL15729

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2986    0.1172   -0.7919 C   0  0  0  0  0
    4.2496    1.6219   -0.5867 C   0  0  0  0  0
    3.8647    1.9828    0.8111 C   0  0  0  0  0
    4.7024    2.0331    1.8339 N   0  0  0  0  0
    3.9484    2.4045    2.9215 C   0  0  0  0  0
    2.6337    2.6301    2.5457 C   0  0  0  0  0
    2.5843    2.2973    1.2169 N   0  0  0  0  0
    1.3580    2.2337    0.4434 C   0  0  0  0  0
    0.7637    0.8429    0.4379 C   0  0  0  0  0
    0.5200    0.1727   -0.7717 C   0  0  0  0  0
   -0.1225   -1.0814   -0.8055 C   0  0  0  0  0
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    0.4427    0.1933    1.6381 C   0  0  0  0  0
   -0.4186   -1.8580    3.1378 Cl  0  0  0  0  0
   -1.3741   -2.7354    0.4185 O   0  0  0  0  0
   -2.7973   -2.4278    0.4301 C   0  0  0  0  0
   -3.2775   -1.1847    1.1983 C   0  0  0  0  0
   -3.2457    0.1061    0.6414 C   0  0  0  0  0
   -3.5973    1.2250    1.4004 C   0  0  0  0  0
   -3.9914    1.0741    2.7266 C   0  0  0  0  0
   -4.0454   -0.1964    3.2927 C   0  0  0  0  0
   -3.6968   -1.3169    2.5347 C   0  0  0  0  0
   -3.3889   -2.5526   -0.9838 C   0  0  0  0  0
   -3.6727   -1.6636   -1.7725 O   0  0  0  0  0
   -3.5528   -3.8424   -1.3672 O   0  0  0  0  0
   -0.1781   -1.8833   -2.0913 C   0  0  0  0  0
   -0.4248   -1.0776   -3.3368 C   0  0  0  0  0
    0.4507   -0.9743   -4.3462 C   0  0  0  0  0
    1.6027    3.0130    3.3219 N   0  0  0  0  0
    1.9432    3.1619    4.6238 C   0  0  0  0  0
    3.2283    2.9381    5.1304 C   0  0  0  0  0
    4.2812    2.5578    4.2756 C   0  0  0  0  0
    5.6467    2.2950    4.8278 C   0  0  0  0  0
    0.8214    3.5282    5.5531 C   0  0  0  0  0
    4.5578   -0.1142   -1.8299 H   0  0  0  0  0
    3.3372   -0.3540   -0.5720 H   0  0  0  0  0
    5.0489   -0.3454   -0.1422 H   0  0  0  0  0
    3.5711    2.0747   -1.3162 H   0  0  0  0  0
    5.2419    2.0403   -0.7941 H   0  0  0  0  0
    1.5760    2.5864   -0.5695 H   0  0  0  0  0
    0.6347    2.9397    0.8682 H   0  0  0  0  0
    0.8477    0.6302   -1.7045 H   0  0  0  0  0
    0.6603    0.6587    2.5965 H   0  0  0  0  0
   -3.2440   -3.2765    0.9686 H   0  0  0  0  0
   -2.9160    0.2635   -0.3837 H   0  0  0  0  0
   -3.5472    2.2166    0.9581 H   0  0  0  0  0
   -4.2474    1.9469    3.3213 H   0  0  0  0  0
   -4.3385   -0.3152    4.3327 H   0  0  0  0  0
   -3.7135   -2.2944    3.0136 H   0  0  0  0  0
   -3.9031   -3.7738   -2.2802 H   0  0  0  0  0
   -0.9554   -2.6504   -2.0435 H   0  0  0  0  0
    0.7727   -2.4273   -2.1716 H   0  0  0  0  0
   -1.3879   -0.5755   -3.4110 H   0  0  0  0  0
    1.4168   -1.4709   -4.3179 H   0  0  0  0  0
    0.2162   -0.3901   -5.2307 H   0  0  0  0  0
    3.4181    3.0518    6.1948 H   0  0  0  0  0
    5.6158    1.4384    5.5088 H   0  0  0  0  0
    6.0108    3.1714    5.3724 H   0  0  0  0  0
    6.3620    2.0697    4.0308 H   0  0  0  0  0
    1.1940    3.8730    6.5225 H   0  0  0  0  0
    0.1778    2.6578    5.7146 H   0  0  0  0  0
    0.2221    4.3342    5.1176 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 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
 17 24  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  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  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  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 57  1  0  0  0
 33 34  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL15729

>  <PubChem CID>
18950607

>  <Formula>
C28H28ClN3O3

>  <Molecular Weight>
490.000000

>  <IUPAC Name>
2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H28ClN3O3/c1-5-10-21-14-19(16-32-23(6-2)31-24-17(3)13-18(4)30-27(24)32)15-22(29)25(21)35-26(28(33)34)20-11-8-7-9-12-20/h5,7-9,11-15,26H,1,6,10,16H2,2-4H3,(H,33,34)

>  <InChI Key>
BLNGJVAUJVYIMH-UHFFFAOYSA-N

