
 CHEMBL325928

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.7876   -0.2133    1.7510 C   0  0  0  0  0
    3.1371    0.1360    1.2487 C   0  0  0  0  0
    4.1028   -0.7908    1.1832 N   0  0  0  0  0
    5.1896   -0.1032    0.7734 N   0  0  0  0  0
    4.9340    1.2197    0.4935 C   0  0  0  0  0
    3.6062    1.3983    0.8228 C   0  0  0  0  0
    2.8668    2.5818    0.9394 N   0  0  0  0  0
    3.1475    3.5591    0.1287 C   0  0  0  0  0
    4.1148    3.4590   -1.0239 C   0  0  0  0  0
    5.5434    3.2867   -0.5918 C   0  0  0  0  0
    6.4099    4.1161   -0.8698 O   0  0  0  0  0
    5.8783    2.1099    0.0238 N   0  0  0  0  0
    2.4302    4.8577    0.3220 C   0  0  0  0  0
    1.1320    4.8482    0.8441 C   0  0  0  0  0
    0.4355    6.0469    1.0343 C   0  0  0  0  0
    1.0352    7.2701    0.7101 C   0  0  0  0  0
    2.3419    7.2808    0.2064 C   0  0  0  0  0
    3.0383    6.0802    0.0197 C   0  0  0  0  0
    0.3229    8.4908    0.8994 N   0  0  0  0  0
    0.3224    9.6080    0.0630 C   0  0  0  0  0
   -0.4506   10.5661    0.5351 N   0  0  0  0  0
   -0.9855   10.0826    1.6966 C   0  0  0  0  0
   -0.5266    8.7938    1.9610 C   0  0  0  0  0
   -0.8918    8.1294    3.1391 C   0  0  0  0  0
   -1.7704    8.8170    3.9662 C   0  0  0  0  0
   -2.2632   10.0501    3.7205 N   0  0  0  0  0
   -1.8688   10.6944    2.5923 C   0  0  0  0  0
    0.9881    9.6892   -1.2657 C   0  0  0  0  0
    6.4214   -0.8368    0.6025 C   0  0  0  0  0
    1.6600   -1.2974    1.8389 H   0  0  0  0  0
    1.0156    0.1604    1.0709 H   0  0  0  0  0
    1.6229    0.2297    2.7381 H   0  0  0  0  0
    3.8267    2.6123   -1.6608 H   0  0  0  0  0
    4.0533    4.3331   -1.6794 H   0  0  0  0  0
    6.8695    1.9284    0.1148 H   0  0  0  0  0
    0.6480    3.9054    1.0944 H   0  0  0  0  0
   -0.5903    5.9909    1.3923 H   0  0  0  0  0
    2.8683    8.2105    0.0049 H   0  0  0  0  0
    4.0666    6.1288   -0.3336 H   0  0  0  0  0
   -0.5113    7.1558    3.4175 H   0  0  0  0  0
   -2.1090    8.3713    4.8989 H   0  0  0  0  0
   -2.2600   11.6910    2.4311 H   0  0  0  0  0
    2.0402    9.9672   -1.1569 H   0  0  0  0  0
    0.5086   10.4621   -1.8760 H   0  0  0  0  0
    0.9116    8.7485   -1.8189 H   0  0  0  0  0
    7.2423   -0.1580    0.3663 H   0  0  0  0  0
    6.2827   -1.5498   -0.2146 H   0  0  0  0  0
    6.6413   -1.3633    1.5347 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 26 27  2  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325928

>  <PubChem CID>
135492593

>  <Formula>
C21H19N7O

>  <Molecular Weight>
385.431000

>  <IUPAC Name>
1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C2=C1N=C(CC(=O)N2)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C)C

>  <Isomeric SMILES>
CC1=NN(C2=C1N=C(CC(=O)N2)C3=CC=C(C=C3)N4C(=NC5=C4C=CN=C5)C)C

>  <InChI Std. ID>
InChI=1S/C21H19N7O/c1-12-20-21(27(3)26-12)25-19(29)10-16(24-20)14-4-6-15(7-5-14)28-13(2)23-17-11-22-9-8-18(17)28/h4-9,11H,10H2,1-3H3,(H,25,29)

>  <InChI Key>
BNIQTMIZFAHZET-UHFFFAOYSA-N

