
 CHEMBL574352

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.9551   -0.1269   -0.0429 C   0  0  0  0  0
    2.4506   -0.0008   -0.0759 C   0  0  0  0  0
    3.0596    1.2524   -0.2488 C   0  0  0  0  0
    4.4574    1.3618   -0.3082 C   0  0  0  0  0
    5.2432    0.2040   -0.2048 C   0  0  0  0  0
    4.6395   -1.0437   -0.0465 C   0  0  0  0  0
    3.2507   -1.1462    0.0132 C   0  0  0  0  0
    5.0945    2.6257   -0.4739 N   0  0  0  0  0
    4.4962    3.8676   -0.5843 C   0  0  0  0  0
    5.5176    4.7584   -0.7247 C   0  0  0  0  0
    6.7000    4.0203   -0.6947 C   0  0  0  0  0
    6.4599    2.7132   -0.5405 N   0  0  0  0  0
    7.9783    4.6867   -0.8226 C   0  0  0  0  0
    9.0830    4.1536   -0.8113 O   0  0  0  0  0
    7.8326    6.0542   -0.9666 N   0  0  0  0  0
    6.6130    6.7084   -0.9858 C   0  0  0  0  0
    5.4466    6.1431   -0.8717 N   0  0  0  0  0
    6.6971    8.2017   -1.1482 C   0  0  0  0  0
    0.4828    0.8240    0.2243 H   0  0  0  0  0
    0.6475   -0.8646    0.7058 H   0  0  0  0  0
    0.5844   -0.4375   -1.0244 H   0  0  0  0  0
    2.4185    2.1248   -0.3337 H   0  0  0  0  0
    6.3297    0.2571   -0.2486 H   0  0  0  0  0
    5.2552   -1.9356    0.0278 H   0  0  0  0  0
    2.7944   -2.1269    0.1302 H   0  0  0  0  0
    3.4289    4.0115   -0.5533 H   0  0  0  0  0
    8.7002    6.5621   -1.0587 H   0  0  0  0  0
    7.7245    8.5366   -1.3124 H   0  0  0  0  0
    6.3068    8.6810   -0.2458 H   0  0  0  0  0
    6.0835    8.5066   -2.0008 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 22  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 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 28  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574352

>  <PubChem CID>
135911562

>  <Formula>
C13H12N4O

>  <Molecular Weight>
240.266000

>  <IUPAC Name>
5-methyl-2-(3-methylphenyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)N2C=C3C(=N2)C(=O)NC(=N3)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)N2C=C3C(=N2)C(=O)NC(=N3)C

>  <InChI Std. ID>
InChI=1S/C13H12N4O/c1-8-4-3-5-10(6-8)17-7-11-12(16-17)13(18)15-9(2)14-11/h3-7H,1-2H3,(H,14,15,18)

>  <InChI Key>
AHVDFDGMOOCNRJ-UHFFFAOYSA-N

