
 CHEMBL304455

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2302    0.5877   -0.0306 C   0  0  0  0  0
    2.6671    0.3822   -0.0088 N   0  0  0  0  0
    3.5157    1.4618    0.0107 C   0  0  0  0  0
    4.8650    1.3047    0.0311 C   0  0  0  0  0
    5.5105    0.0437    0.0333 C   0  0  0  0  0
    6.7318   -0.0658    0.0678 O   0  0  0  0  0
    4.6088   -1.0224    0.0050 N   0  0  0  0  0
    3.2033   -0.9094   -0.0138 C   0  0  0  0  0
    2.4789   -1.9086   -0.0242 O   0  0  0  0  0
    5.1717   -2.3591   -0.0355 C   0  0  0  0  0
    5.4017   -2.7871   -1.4263 C   0  0  0  0  0
    5.5876   -3.1345   -2.5614 C   0  0  0  0  0
    5.3793    2.5676    0.0467 N   0  0  0  0  0
    4.3098    3.4259    0.0366 C   0  0  0  0  0
    3.1622    2.7768    0.0161 N   0  0  0  0  0
    0.6826   -0.3583   -0.0400 H   0  0  0  0  0
    0.9644    1.1541   -0.9287 H   0  0  0  0  0
    0.9365    1.1526    0.8598 H   0  0  0  0  0
    4.5024   -3.0673    0.4653 H   0  0  0  0  0
    6.1185   -2.3800    0.5164 H   0  0  0  0  0
    5.7490   -3.4424   -3.5686 H   0  0  0  0  0
    6.3605    2.8157    0.0615 H   0  0  0  0  0
    4.4305    4.5016    0.0452 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4 13  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 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 12  3  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304455

>  <PubChem CID>
14978313

>  <Formula>
C9H8N4O2

>  <Molecular Weight>
204.189000

>  <IUPAC Name>
3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)NC=N2

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)NC=N2

>  <InChI Std. ID>
InChI=1S/C9H8N4O2/c1-3-4-13-8(14)6-7(11-5-10-6)12(2)9(13)15/h1,5H,4H2,2H3,(H,10,11)

>  <InChI Key>
HTCXWSNPZFYUKL-UHFFFAOYSA-N

