
 CHEMBL67060

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.0933    0.9684   -0.0703 C   0  0  0  0  0
    1.3041    1.1823    0.2605 N   0  0  0  0  0
    2.2026    0.1493    0.1466 C   0  0  0  0  0
    3.5247    0.3082    0.4339 C   0  0  0  0  0
    4.0791    1.5436    0.8672 C   0  0  0  0  0
    5.2673    1.6831    1.1465 O   0  0  0  0  0
    3.1307    2.5698    0.9436 N   0  0  0  0  0
    1.7515    2.4341    0.6849 C   0  0  0  0  0
    0.9764    3.3836    0.8318 O   0  0  0  0  0
    3.6014    3.8648    1.3962 C   0  0  0  0  0
    4.0847   -0.9149    0.1937 N   0  0  0  0  0
    3.0723   -1.7471   -0.2118 C   0  0  0  0  0
    1.9139   -1.1210   -0.2501 N   0  0  0  0  0
    5.4815   -1.2870    0.3050 C   0  0  0  0  0
    6.2567   -0.9571   -0.9698 C   0  0  0  0  0
    7.7255   -1.3702   -0.8527 C   0  0  0  0  0
    8.5445   -1.0284   -2.0941 C   0  0  0  0  0
    8.0331   -1.9816   -3.5066 Cl  0  0  0  0  0
   -0.6969    1.8615    0.1101 H   0  0  0  0  0
   -0.4876    0.1502    0.5403 H   0  0  0  0  0
   -0.1694    0.7048   -1.1301 H   0  0  0  0  0
    2.9622    4.6756    1.0358 H   0  0  0  0  0
    4.6237    4.0496    1.0521 H   0  0  0  0  0
    3.5941    3.8666    2.4908 H   0  0  0  0  0
    3.2354   -2.7860   -0.4715 H   0  0  0  0  0
    5.5186   -2.3632    0.5116 H   0  0  0  0  0
    5.9018   -0.7767    1.1775 H   0  0  0  0  0
    6.1940    0.1184   -1.1772 H   0  0  0  0  0
    5.7835   -1.4662   -1.8178 H   0  0  0  0  0
    7.7952   -2.4451   -0.6457 H   0  0  0  0  0
    8.1715   -0.8538    0.0061 H   0  0  0  0  0
    9.6017   -1.2497   -1.9208 H   0  0  0  0  0
    8.4525    0.0314   -2.3504 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  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67060

>  <PubChem CID>
11780616

>  <Formula>
C11H15ClN4O2

>  <Molecular Weight>
270.717000

>  <IUPAC Name>
7-(4-chlorobutyl)-1,3-dimethylpurine-2,6-dione

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCl

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCl

>  <InChI Std. ID>
InChI=1S/C11H15ClN4O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-6H2,1-2H3

>  <InChI Key>
KQPGPPWKOYOFAY-UHFFFAOYSA-N

