
 CHEMBL336808

 69 72  0  0  0  0  0  0  0  0999 V2000
    5.5826    2.7793    5.3809 C   0  0  0  0  0
    5.2702    2.0127    4.1052 C   0  0  0  0  0
    5.2830    2.9363    2.8896 C   0  0  0  0  0
    4.9856    2.1733    1.5939 C   0  0  0  0  0
    5.2660    3.0292    0.4343 N   0  0  0  0  0
    4.2968    3.9901    0.1451 C   0  0  0  0  0
    3.0699    3.6912   -0.4538 C   0  0  0  0  0
    2.1335    4.7024   -0.7109 C   0  0  0  0  0
    2.4096    6.0355   -0.3766 C   0  0  0  0  0
    3.6344    6.3253    0.2381 C   0  0  0  0  0
    4.5659    5.3181    0.4831 C   0  0  0  0  0
    1.4074    7.1353   -0.6416 C   0  0  0  0  0
    1.9085    8.1191   -1.5871 N   0  0  0  0  0
    1.8017    8.1165   -2.9646 C   0  0  0  0  0
    2.4368    9.1513   -3.4870 N   0  0  0  0  0
    2.9449    9.8568   -2.4232 C   0  0  0  0  0
    2.5910    9.2542   -1.2277 C   0  0  0  0  0
    2.8884    9.6620    0.0223 N   0  0  0  0  0
    3.6479   10.7823    0.0480 C   0  0  0  0  0
    4.0860   11.4677   -1.0912 C   0  0  0  0  0
    3.7276   11.0223   -2.3765 C   0  0  0  0  0
    4.2007   11.7304   -3.6052 C   0  0  0  0  0
    4.0639   11.2747    1.4058 C   0  0  0  0  0
    1.0652    7.0912   -3.7642 C   0  0  0  0  0
    1.9906    6.0058   -4.2870 C   0  0  0  0  0
    5.9748    2.4594   -0.7409 C   0  0  0  0  0
    7.4697    2.3955   -0.4216 C   0  0  0  0  0
    8.0834    1.2777    0.1655 C   0  0  0  0  0
    9.4381    1.3034    0.5090 C   0  0  0  0  0
   10.2007    2.4450    0.2704 C   0  0  0  0  0
    9.6102    3.5645   -0.3084 C   0  0  0  0  0
    8.2560    3.5420   -0.6454 C   0  0  0  0  0
    5.3684    1.1335   -1.2404 C   0  0  0  0  0
    5.1698    0.1059   -0.6068 O   0  0  0  0  0
    5.0150    1.1680   -2.5489 O   0  0  0  0  0
    5.5866    2.1008    6.2399 H   0  0  0  0  0
    4.8342    3.5562    5.5634 H   0  0  0  0  0
    6.5652    3.2563    5.3200 H   0  0  0  0  0
    4.2893    1.5315    4.1995 H   0  0  0  0  0
    6.0130    1.2161    3.9755 H   0  0  0  0  0
    6.2649    3.4213    2.8137 H   0  0  0  0  0
    4.5449    3.7354    3.0313 H   0  0  0  0  0
    3.9496    1.8124    1.5852 H   0  0  0  0  0
    5.6236    1.2854    1.5777 H   0  0  0  0  0
    2.8266    2.6665   -0.7188 H   0  0  0  0  0
    1.1881    4.4332   -1.1768 H   0  0  0  0  0
    3.8836    7.3407    0.5377 H   0  0  0  0  0
    5.5125    5.5696    0.9563 H   0  0  0  0  0
    1.1600    7.6478    0.2962 H   0  0  0  0  0
    0.4650    6.7358   -1.0295 H   0  0  0  0  0
    4.7086   12.3516   -0.9793 H   0  0  0  0  0
    4.6495   12.6999   -3.3627 H   0  0  0  0  0
    3.3630   11.9101   -4.2856 H   0  0  0  0  0
    4.9525   11.1233   -4.1197 H   0  0  0  0  0
    3.8161   12.3340    1.5205 H   0  0  0  0  0
    5.1409   11.1383    1.5393 H   0  0  0  0  0
    3.5474   10.7189    2.1957 H   0  0  0  0  0
    0.5923    7.5930   -4.6183 H   0  0  0  0  0
    0.2500    6.6422   -3.1887 H   0  0  0  0  0
    2.7661    6.4277   -4.9350 H   0  0  0  0  0
    1.4227    5.2743   -4.8693 H   0  0  0  0  0
    2.4905    5.4764   -3.4731 H   0  0  0  0  0
    5.8788    3.1587   -1.5864 H   0  0  0  0  0
    7.5142    0.3779    0.3884 H   0  0  0  0  0
    9.8951    0.4352    0.9757 H   0  0  0  0  0
   11.2520    2.4656    0.5466 H   0  0  0  0  0
   10.1984    4.4612   -0.4848 H   0  0  0  0  0
    7.8037    4.4378   -1.0687 H   0  0  0  0  0
    4.6484    0.2748   -2.7155 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
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 33  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336808

>  <PubChem CID>
10434876

>  <Formula>
C29H34N4O2

>  <Molecular Weight>
470.617000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

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

>  <InChI Key>
BTNFFZXSBQBCJY-UHFFFAOYSA-N

