
 AC1M7NVA

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.8523   -1.6076    0.8034 C   0  0  0  0  0
    2.9191   -0.4644    0.5050 C   0  0  0  0  0
    1.7001   -0.6187    0.4923 O   0  0  0  0  0
    3.4953    0.8735    0.1982 C   0  0  0  0  0
    2.7102    2.0098    0.4238 C   0  0  0  0  0
    3.1997    3.2981    0.1366 C   0  0  0  0  0
    4.4899    3.4329   -0.4069 C   0  0  0  0  0
    5.2763    2.2947   -0.6194 C   0  0  0  0  0
    4.7825    1.0198   -0.3212 C   0  0  0  0  0
    4.9031    4.7101   -0.6789 O   0  0  0  0  0
    5.9686    4.8526   -1.6131 C   0  0  0  0  0
    2.3280    4.5017    0.4360 C   0  0  0  0  0
    2.5027    4.9839    1.7966 N   0  0  0  0  0
    3.4726    5.9488    2.0668 C   0  0  0  0  0
    3.7381    6.4664    3.2301 N   0  0  0  0  0
    2.9590    5.9611    4.2164 C   0  0  0  0  0
    1.9721    5.0175    4.0955 C   0  0  0  0  0
    1.6801    4.4663    2.8030 C   0  0  0  0  0
    0.7910    3.6396    2.6264 O   0  0  0  0  0
    1.4668    4.8290    5.3860 C   0  0  0  0  0
    2.0895    5.6038    6.2847 N   0  0  0  0  0
    2.9954    6.2903    5.5425 N   0  0  0  0  0
    3.8638    7.2422    6.1877 C   0  0  0  0  0
    4.7400   -1.2617    1.3394 H   0  0  0  0  0
    4.1385   -2.1046   -0.1267 H   0  0  0  0  0
    3.3398   -2.3229    1.4539 H   0  0  0  0  0
    1.7063    1.8890    0.8340 H   0  0  0  0  0
    6.2864    2.3673   -1.0118 H   0  0  0  0  0
    5.4135    0.1574   -0.5177 H   0  0  0  0  0
    6.0412    5.9121   -1.8751 H   0  0  0  0  0
    5.7698    4.2947   -2.5341 H   0  0  0  0  0
    6.9213    4.5535   -1.1663 H   0  0  0  0  0
    1.2762    4.2390    0.2691 H   0  0  0  0  0
    2.5461    5.3151   -0.2662 H   0  0  0  0  0
    4.0393    6.2831    1.1839 H   0  0  0  0  0
    0.6774    4.1652    5.7138 H   0  0  0  0  0
    4.4242    7.8053    5.4380 H   0  0  0  0  0
    4.5521    6.6929    6.8349 H   0  0  0  0  0
    3.2497    7.9275    6.7778 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
AC1M7NVA

>  <PubChem CID>
2445448

>  <Formula>
C16H16N4O3

>  <Molecular Weight>
312.329000

>  <IUPAC Name>
5-[(5-acetyl-2-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC(=C(C=C1)OC)CN2C=NC3=C(C2=O)C=NN3C

>  <Isomeric SMILES>
CC(=O)C1=CC(=C(C=C1)OC)CN2C=NC3=C(C2=O)C=NN3C

>  <InChI Std. ID>
InChI=1S/C16H16N4O3/c1-10(21)11-4-5-14(23-3)12(6-11)8-20-9-17-15-13(16(20)22)7-18-19(15)2/h4-7,9H,8H2,1-3H3

>  <InChI Key>
BFAXUWDHEVBAFC-UHFFFAOYSA-N

