
 CHEMBL3717311

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.3968    2.3029   -1.5699 C   0  0  0  0  0
    4.0350    1.1349   -0.7005 C   0  0  0  0  0
    4.7765   -0.0527   -0.7629 C   0  0  0  0  0
    4.4682   -1.1533    0.0455 C   0  0  0  0  0
    3.4080   -1.0347    0.9568 C   0  0  0  0  0
    2.6734    0.1511    1.0396 C   0  0  0  0  0
    2.9852    1.2314    0.2168 C   0  0  0  0  0
    5.2254   -2.3599   -0.0228 N   0  0  0  0  0
    6.5534   -2.5094   -0.3915 C   0  0  0  0  0
    6.8573   -3.8233   -0.1614 C   0  0  0  0  0
    8.1559   -4.3310   -0.3800 C   0  0  0  0  0
    9.1290   -3.5172   -0.8215 C   0  0  0  0  0
    8.8564   -2.0804   -1.0876 C   0  0  0  0  0
    9.6775   -1.2817   -1.4951 O   0  0  0  0  0
    7.5220   -1.6277   -0.8379 N   0  0  0  0  0
    5.8033   -4.5346    0.2802 N   0  0  0  0  0
    4.8145   -3.6661    0.3191 C   0  0  0  0  0
    3.5390   -4.0173    0.5805 N   0  0  0  0  0
    5.7751   -0.1153   -1.6564 F   0  0  0  0  0
    4.6794    1.9673   -2.5731 H   0  0  0  0  0
    5.2331    2.8531   -1.1278 H   0  0  0  0  0
    3.5496    2.9872   -1.6847 H   0  0  0  0  0
    3.1580   -1.8270    1.6603 H   0  0  0  0  0
    1.8627    0.2381    1.7614 H   0  0  0  0  0
    2.4060    2.1498    0.3004 H   0  0  0  0  0
    8.3483   -5.3813   -0.1841 H   0  0  0  0  0
   10.1393   -3.8591   -1.0043 H   0  0  0  0  0
    7.3013   -0.6591   -1.0396 H   0  0  0  0  0
    3.3771   -5.0222    0.6300 H   0  0  0  0  0
    2.7763   -3.5425    0.1048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717311

>  <PubChem CID>
127024263

>  <Formula>
C13H11FN4O

>  <Molecular Weight>
258.256000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2C3=C(C=CC(=O)N3)N=C2N)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2C3=C(C=CC(=O)N3)N=C2N)F

>  <InChI Std. ID>
InChI=1S/C13H11FN4O/c1-7-3-2-4-9(11(7)14)18-12-8(16-13(18)15)5-6-10(19)17-12/h2-6H,1H3,(H2,15,16)(H,17,19)

>  <InChI Key>
IJUKDUHGYMRYNN-UHFFFAOYSA-N

