
 CHEMBL290465

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3097    2.4895    0.4654 C   0  0  0  0  0
    3.9709    3.1691    1.6569 C   0  0  0  0  0
    5.0985    2.3550    2.3001 C   0  0  0  0  0
    6.2997    2.2298    1.4175 C   0  0  0  0  0
    7.2793    3.1171    1.3695 N   0  0  0  0  0
    8.1272    2.6882    0.3784 C   0  0  0  0  0
    9.3270    3.2328   -0.1136 C   0  0  0  0  0
    9.9211    2.5463   -1.1860 C   0  0  0  0  0
    9.3184    1.4000   -1.6935 C   0  0  0  0  0
    8.1697    0.8485   -1.2443 N   0  0  0  0  0
    7.6464    1.5217   -0.2001 C   0  0  0  0  0
    6.5356    1.1892    0.5380 N   0  0  0  0  0
    5.7271   -0.0024    0.3331 C   0  0  0  0  0
    6.4956   -1.2795    0.5699 C   0  0  0  0  0
    7.0583   -1.9486   -0.5213 C   0  0  0  0  0
    7.8523   -3.0797   -0.3395 C   0  0  0  0  0
    8.0897   -3.5844    0.9392 C   0  0  0  0  0
    7.4843   -2.9549    2.0309 C   0  0  0  0  0
    6.7042   -1.8023    1.8526 C   0  0  0  0  0
    8.8827   -4.6696    1.2343 O   0  0  0  0  0
    9.8061   -5.0763    0.2114 C   0  0  0  0  0
   10.9932   -5.8126    0.8477 C   0  0  0  0  0
   11.2928   -7.1496    0.5038 C   0  0  0  0  0
   12.4244   -7.8004    1.0032 C   0  0  0  0  0
   13.2780   -7.1435    1.8785 C   0  0  0  0  0
   12.9925   -5.8370    2.2646 C   0  0  0  0  0
   11.8617   -5.1686    1.7584 C   0  0  0  0  0
   11.6724   -3.7522    2.1590 C   0  0  0  0  0
   11.2946   -2.8453    1.4498 O   0  0  0  0  0
   11.9982   -3.5512    3.4507 O   0  0  0  0  0
    9.0783   -5.9195   -0.8529 C   0  0  0  0  0
    8.0760   -6.6041   -0.7165 O   0  0  0  0  0
    9.6750   -5.8579   -2.0684 O   0  0  0  0  0
    9.9527    4.4819    0.4232 C   0  0  0  0  0
    2.4543    3.0802    0.1222 H   0  0  0  0  0
    2.9427    1.4935    0.7317 H   0  0  0  0  0
    4.0010    2.3946   -0.3772 H   0  0  0  0  0
    3.2006    3.3494    2.4165 H   0  0  0  0  0
    4.3436    4.1523    1.3445 H   0  0  0  0  0
    4.7324    1.3780    2.6297 H   0  0  0  0  0
    5.4118    2.8769    3.2137 H   0  0  0  0  0
   10.8494    2.9012   -1.6235 H   0  0  0  0  0
    9.7798    0.8652   -2.5209 H   0  0  0  0  0
    5.3408    0.0453   -0.6925 H   0  0  0  0  0
    4.8586    0.0191    0.9948 H   0  0  0  0  0
    6.9250   -1.5610   -1.5303 H   0  0  0  0  0
    8.2784   -3.5142   -1.2353 H   0  0  0  0  0
    7.6458   -3.3446    3.0328 H   0  0  0  0  0
    6.2795   -1.3123    2.7257 H   0  0  0  0  0
   10.2232   -4.2004   -0.3037 H   0  0  0  0  0
   10.6624   -7.7174   -0.1778 H   0  0  0  0  0
   12.6403   -8.8213    0.6963 H   0  0  0  0  0
   14.1658   -7.6439    2.2560 H   0  0  0  0  0
   13.6715   -5.3292    2.9470 H   0  0  0  0  0
   11.8168   -2.5982    3.5919 H   0  0  0  0  0
    9.1034   -6.4146   -2.6386 H   0  0  0  0  0
   11.0325    4.3464    0.5459 H   0  0  0  0  0
    9.5379    4.7435    1.4015 H   0  0  0  0  0
    9.7753    5.3145   -0.2643 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  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 31  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290465

>  <PubChem CID>
15287889

>  <Formula>
C26H25N3O5

>  <Molecular Weight>
459.502000

>  <IUPAC Name>
2-[carboxy-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC2=C(C=CN=C2N1CC3=CC=C(C=C3)OC(C4=CC=CC=C4C(=O)O)C(=O)O)C

>  <Isomeric SMILES>
CCCC1=NC2=C(C=CN=C2N1CC3=CC=C(C=C3)OC(C4=CC=CC=C4C(=O)O)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C26H25N3O5/c1-3-6-21-28-22-16(2)13-14-27-24(22)29(21)15-17-9-11-18(12-10-17)34-23(26(32)33)19-7-4-5-8-20(19)25(30)31/h4-5,7-14,23H,3,6,15H2,1-2H3,(H,30,31)(H,32,33)

>  <InChI Key>
ASNCDNSJHCPGED-UHFFFAOYSA-N

