
 CHEMBL293926

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9356    0.4942    0.8631 C   0  0  0  0  0
    2.4503    0.5524    0.9851 C   0  0  0  0  0
    3.0903    1.0362   -0.3147 C   0  0  0  0  0
    4.5806    1.1028   -0.2076 C   0  0  0  0  0
    5.3701    0.0412   -0.2390 N   0  0  0  0  0
    6.6528    0.5191   -0.1840 C   0  0  0  0  0
    6.6503    1.9053   -0.1197 C   0  0  0  0  0
    5.3245    2.2605   -0.0899 N   0  0  0  0  0
    4.8601    3.6338    0.0046 C   0  0  0  0  0
    4.7863    4.0992    1.4406 C   0  0  0  0  0
    3.5777    4.0542    2.1508 C   0  0  0  0  0
    3.5261    4.4458    3.4937 C   0  0  0  0  0
    4.6785    4.8913    4.1432 C   0  0  0  0  0
    5.8833    4.9492    3.4393 C   0  0  0  0  0
    5.9382    4.5602    2.0993 C   0  0  0  0  0
    7.4738    5.5475    4.2814 Br  0  0  0  0  0
    4.6140    5.2646    5.4597 O   0  0  0  0  0
    1.8580    4.3410    4.3924 Br  0  0  0  0  0
    7.7103    2.7320   -0.0795 N   0  0  0  0  0
    8.8938    2.0609   -0.0996 C   0  0  0  0  0
    9.0319    0.6715   -0.1561 C   0  0  0  0  0
    7.8896   -0.1481   -0.1918 C   0  0  0  0  0
    8.0032   -1.6398   -0.2428 C   0  0  0  0  0
   10.1366    2.8881   -0.0434 C   0  0  0  0  0
   11.2760    2.4713   -0.1601 O   0  0  0  0  0
    9.8980    4.2000    0.1686 O   0  0  0  0  0
    0.4899    0.1631    1.8067 H   0  0  0  0  0
    0.6327   -0.2081    0.0798 H   0  0  0  0  0
    0.5226    1.4786    0.6199 H   0  0  0  0  0
    2.8292   -0.4437    1.2452 H   0  0  0  0  0
    2.7199    1.2164    1.8140 H   0  0  0  0  0
    2.6635    1.9991   -0.6083 H   0  0  0  0  0
    2.8400    0.3363   -1.1221 H   0  0  0  0  0
    3.8887    3.7214   -0.4894 H   0  0  0  0  0
    5.5469    4.2689   -0.5687 H   0  0  0  0  0
    2.6705    3.7077    1.6604 H   0  0  0  0  0
    6.8871    4.6062    1.5649 H   0  0  0  0  0
    5.5111    5.5213    5.7412 H   0  0  0  0  0
   10.0248    0.2278   -0.1661 H   0  0  0  0  0
    9.0444   -1.9679   -0.1567 H   0  0  0  0  0
    7.6031   -2.0147   -1.1893 H   0  0  0  0  0
    7.4414   -2.0872    0.5842 H   0  0  0  0  0
   10.7867    4.6094    0.1916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6 22  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 17 38  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293926

>  <PubChem CID>
44307171

>  <Formula>
C18H17Br2N3O3

>  <Molecular Weight>
483.160000

>  <IUPAC Name>
3-[(3,5-dibromo-4-hydroxyphenyl)methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=NC2=C(N1CC3=CC(=C(C(=C3)Br)O)Br)N=C(C=C2C)C(=O)O

>  <Isomeric SMILES>
CCCC1=NC2=C(N1CC3=CC(=C(C(=C3)Br)O)Br)N=C(C=C2C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H17Br2N3O3/c1-3-4-14-22-15-9(2)5-13(18(25)26)21-17(15)23(14)8-10-6-11(19)16(24)12(20)7-10/h5-7,24H,3-4,8H2,1-2H3,(H,25,26)

>  <InChI Key>
BGISYOOICYUPJS-UHFFFAOYSA-N

