
 SCHEMBL2192923

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0946   -0.5615    0.3627 C   0  0  0  0  0
    2.5469   -0.2255    0.1455 C   0  0  0  0  0
    3.0429    1.0664   -0.1356 C   0  0  0  0  0
    4.4150    1.2491   -0.3974 C   0  0  0  0  0
    5.2966    0.1673   -0.3622 C   0  0  0  0  0
    4.8163   -1.1010   -0.0630 C   0  0  0  0  0
    3.4601   -1.2982    0.1925 C   0  0  0  0  0
    6.0080   -2.5657   -0.0011 Br  0  0  0  0  0
    2.2119    2.2177   -0.1416 N   0  0  0  0  0
    1.1727    2.5170    0.7270 C   0  0  0  0  0
    0.6276    3.6990    0.4994 N   0  0  0  0  0
    1.3378    4.1849   -0.5405 C   0  0  0  0  0
    2.3064    3.3179   -0.9703 C   0  0  0  0  0
    3.0892    3.6012   -2.0750 N   0  0  0  0  0
    2.9210    4.8461   -2.7675 C   0  0  0  0  0
    3.6246    5.0689   -3.7334 O   0  0  0  0  0
    1.8780    5.7663   -2.2410 C   0  0  0  0  0
    1.1292    5.4259   -1.1783 C   0  0  0  0  0
    0.8209   -0.4110    1.4108 H   0  0  0  0  0
    0.8924   -1.6088    0.1100 H   0  0  0  0  0
    0.4464    0.0354   -0.2861 H   0  0  0  0  0
    4.8437    2.2356   -0.5615 H   0  0  0  0  0
    6.3572    0.3266   -0.5447 H   0  0  0  0  0
    3.1040   -2.3035    0.4167 H   0  0  0  0  0
    0.8894    1.8628    1.5410 H   0  0  0  0  0
    3.7571    2.9410   -2.4498 H   0  0  0  0  0
    1.7549    6.7059   -2.7644 H   0  0  0  0  0
    0.3599    6.0900   -0.7964 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 24  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2192923

>  <PubChem CID>
58345660

>  <Formula>
C13H10BrN3O

>  <Molecular Weight>
304.147000

>  <IUPAC Name>
3-(4-bromo-2-methylphenyl)-4H-imidazo[4,5-b]pyridin-5-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C=CC(=C1)Br)N2C=NC3=C2NC(=O)C=C3

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)Br)N2C=NC3=C2NC(=O)C=C3

>  <InChI Std. ID>
InChI=1S/C13H10BrN3O/c1-8-6-9(14)2-4-11(8)17-7-15-10-3-5-12(18)16-13(10)17/h2-7H,1H3,(H,16,18)

>  <InChI Key>
BXBKBTAUGGYICH-UHFFFAOYSA-N

