
 ZINC36378427

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.9893   -0.0287    0.0034 C   0  0  0  0  0
    2.4390    0.0306    0.0001 N   0  0  0  0  0
    2.9980    1.3007    0.0009 C   0  0  0  0  0
    2.4087    2.3696    0.0039 O   0  0  0  0  0
    4.4656    1.2543   -0.0011 C   0  0  0  0  0
    5.3595    2.1920   -0.0027 N   0  0  0  0  0
    6.5653    1.4943   -0.0046 C   0  0  0  0  0
    6.4938    0.1941   -0.0045 N   0  0  0  0  0
    5.1510   -0.0272   -0.0020 C   0  0  0  0  0
    4.5477   -1.1535   -0.0005 N   0  0  0  0  0
    3.1700   -1.1732    0.0027 C   0  0  0  0  0
    2.5829   -2.2519    0.0084 O   0  0  0  0  0
    0.6028   -1.0502   -0.0095 H   0  0  0  0  0
    0.6118    0.5056   -0.8748 H   0  0  0  0  0
    0.6182    0.4813    0.8987 H   0  0  0  0  0
    7.5236    2.0383   -0.0062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
M  END

>  <Chemical Name>
ZINC36378427

>  <PubChem CID>
9942236

>  <Formula>
C6H4N4O2

>  <Molecular Weight>
164.124000

>  <IUPAC Name>
1-methylpurine-2,6-dione

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C(=O)C2=NC=NC2=NC1=O

>  <Isomeric SMILES>
CN1C(=O)C2=NC=NC2=NC1=O

>  <InChI Std. ID>
InChI=1S/C6H4N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3

>  <InChI Key>
SNXCZWZKBPOLIM-UHFFFAOYSA-N

