
 CHEMBL127167

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.3852   -0.4253   -1.4242 C   0  0  0  0  0
    2.5512    0.0845    0.0003 C   0  0  0  0  0
    3.0751    1.4436    0.0280 N   0  0  0  0  0
    4.4692    1.6024    0.0319 C   0  0  0  0  0
    5.2788    0.6802    0.0209 O   0  0  0  0  0
    4.8686    2.9657    0.0421 C   0  0  0  0  0
    3.9922    4.0026    0.0228 C   0  0  0  0  0
    2.6556    3.7791   -0.0117 N   0  0  0  0  0
    2.1497    2.5012   -0.0249 C   0  0  0  0  0
    0.9312    2.3316   -0.0857 O   0  0  0  0  0
    4.6114    5.2063    0.0315 N   0  0  0  0  0
    5.8960    4.9032    0.0572 C   0  0  0  0  0
    6.1028    3.5451    0.0632 N   0  0  0  0  0
    1.9921   -1.4464   -1.4188 H   0  0  0  0  0
    3.3426   -0.4298   -1.9554 H   0  0  0  0  0
    1.6925    0.2053   -1.9909 H   0  0  0  0  0
    3.2289   -0.5803    0.5478 H   0  0  0  0  0
    1.5840    0.0526    0.5144 H   0  0  0  0  0
    2.0260    4.5671   -0.0431 H   0  0  0  0  0
    6.7144    5.6115    0.0711 H   0  0  0  0  0
    6.9929    3.0637    0.0786 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127167

>  <PubChem CID>
15931307

>  <Formula>
C7H8N4O2

>  <Molecular Weight>
180.167000

>  <IUPAC Name>
1-ethyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C(=O)C2=C(NC1=O)N=CN2

>  <Isomeric SMILES>
CCN1C(=O)C2=C(NC1=O)N=CN2

>  <InChI Std. ID>
InChI=1S/C7H8N4O2/c1-2-11-6(12)4-5(9-3-8-4)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,13)

>  <InChI Key>
KKWIVMCCCHOXGV-UHFFFAOYSA-N

