
 CHEMBL245991

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.8837    0.2645    0.2378 C   0  0  0  0  0
    2.3907    0.1539    0.1067 C   0  0  0  0  0
    3.0416    1.2834    0.0826 N   0  0  0  0  0
    4.3897    1.1697    0.0513 C   0  0  0  0  0
    5.0932   -0.0047    0.0592 C   0  0  0  0  0
    6.4396    0.3520    0.0120 C   0  0  0  0  0
    6.6106    1.6759   -0.0133 N   0  0  0  0  0
    5.3337    2.1943    0.0322 N   0  0  0  0  0
    5.1127    3.6099    0.0682 C   0  0  0  0  0
    6.2195    4.4606    0.0285 C   0  0  0  0  0
    6.0148    5.8385    0.0791 C   0  0  0  0  0
    4.7203    6.3330    0.1691 C   0  0  0  0  0
    3.6765    5.4256    0.2022 C   0  0  0  0  0
    3.8424    4.0868    0.1527 N   0  0  0  0  0
    4.3982   -1.2602    0.0905 C   0  0  0  0  0
    5.0181   -2.3192    0.0942 O   0  0  0  0  0
    2.9910   -1.1181    0.0750 N   0  0  0  0  0
    2.2162   -2.3172   -0.0140 C   0  0  0  0  0
    2.4214   -3.3648    0.8963 C   0  0  0  0  0
    1.6629   -4.5366    0.8151 C   0  0  0  0  0
    0.7095   -4.6765   -0.1900 C   0  0  0  0  0
    0.5117   -3.6568   -1.1178 C   0  0  0  0  0
    1.2633   -2.4808   -1.0308 C   0  0  0  0  0
   -0.2219   -6.1182   -0.2927 Cl  0  0  0  0  0
    0.4673   -0.5326    0.8580 H   0  0  0  0  0
    0.4259    0.2527   -0.7546 H   0  0  0  0  0
    0.6271    1.2176    0.7126 H   0  0  0  0  0
    7.3083   -0.2947   -0.0094 H   0  0  0  0  0
    7.2321    4.0731   -0.0391 H   0  0  0  0  0
    6.8623    6.5175    0.0502 H   0  0  0  0  0
    4.5290    7.3993    0.2132 H   0  0  0  0  0
    2.6454    5.7599    0.2732 H   0  0  0  0  0
    3.1611   -3.2759    1.6898 H   0  0  0  0  0
    1.8253   -5.3338    1.5361 H   0  0  0  0  0
   -0.2168   -3.7735   -1.9162 H   0  0  0  0  0
    1.1215   -1.7162   -1.7911 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 17  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 11 12  2  0  0  0
 11 30  1  0  0  0
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 23 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245991

>  <PubChem CID>
44442433

>  <Formula>
C17H12ClN5O

>  <Molecular Weight>
337.767000

>  <IUPAC Name>
5-(4-chlorophenyl)-6-methyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C=NN2C3=CC=CC=N3)C(=O)N1C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=NN2C3=CC=CC=N3)C(=O)N1C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H12ClN5O/c1-11-21-16-14(10-20-23(16)15-4-2-3-9-19-15)17(24)22(11)13-7-5-12(18)6-8-13/h2-10H,1H3

>  <InChI Key>
BYCXGGNLFKZNRY-UHFFFAOYSA-N

