
 CHEMBL283412

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.9968    1.0683   -1.5133 C   0  0  0  0  0
    2.5118    1.1762   -1.4653 C   0  0  0  0  0
    3.0252    1.2181   -0.0256 C   0  0  0  0  0
    4.4768    1.3601    0.0248 N   0  0  0  0  0
    5.2943    0.2545    0.0183 C   0  0  0  0  0
    6.6529    0.3634    0.0192 C   0  0  0  0  0
    7.3279    1.6143    0.0213 C   0  0  0  0  0
    8.5516    1.7193    0.0107 O   0  0  0  0  0
    6.4545    2.7082    0.0279 N   0  0  0  0  0
    5.0494    2.6348    0.0053 C   0  0  0  0  0
    4.3498    3.6511   -0.0342 O   0  0  0  0  0
    7.0758    4.0183    0.0245 C   0  0  0  0  0
    7.1096   -0.9246    0.0066 N   0  0  0  0  0
    6.0063   -1.7398   -0.0008 C   0  0  0  0  0
    4.8872   -1.0452    0.0029 N   0  0  0  0  0
    8.4849   -1.3780    0.0119 C   0  0  0  0  0
    9.0609   -1.4846   -1.3889 C   0  0  0  0  0
    0.6518    1.0355   -2.5516 H   0  0  0  0  0
    0.5270    1.9293   -1.0268 H   0  0  0  0  0
    0.6518    0.1587   -1.0114 H   0  0  0  0  0
    2.8268    2.0779   -2.0034 H   0  0  0  0  0
    2.9524    0.3234   -1.9950 H   0  0  0  0  0
    2.7315    0.3117    0.5177 H   0  0  0  0  0
    2.5683    2.0625    0.5045 H   0  0  0  0  0
    6.3497    4.8346    0.0459 H   0  0  0  0  0
    7.6927    4.1155   -0.8752 H   0  0  0  0  0
    7.7289    4.1039    0.8995 H   0  0  0  0  0
    6.0758   -2.8202   -0.0117 H   0  0  0  0  0
    8.5091   -2.3561    0.5052 H   0  0  0  0  0
    9.0721   -0.6915    0.6289 H   0  0  0  0  0
    8.4851   -2.1896   -1.9986 H   0  0  0  0  0
   10.0965   -1.8366   -1.3484 H   0  0  0  0  0
    9.0486   -0.5159   -1.8997 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283412

>  <PubChem CID>
10243194

>  <Formula>
C11H16N4O2

>  <Molecular Weight>
236.275000

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

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC

>  <InChI Std. ID>
InChI=1S/C11H16N4O2/c1-4-6-15-9-8(14(5-2)7-12-9)10(16)13(3)11(15)17/h7H,4-6H2,1-3H3

>  <InChI Key>
MBUIHYBKDMAGEF-UHFFFAOYSA-N

