
 CHEMBL417654

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2107    0.4586   -0.8968 C   0  0  0  0  0
    2.7074    0.6992   -1.0046 C   0  0  0  0  0
    3.3348    0.9429    0.3684 C   0  0  0  0  0
    4.7727    1.1729    0.2736 N   0  0  0  0  0
    5.6607    0.1258    0.3429 C   0  0  0  0  0
    7.0034    0.3145    0.2146 C   0  0  0  0  0
    7.5923    1.5890    0.0010 C   0  0  0  0  0
    8.8024    1.7542   -0.1277 O   0  0  0  0  0
    6.6508    2.6224   -0.0549 N   0  0  0  0  0
    5.2542    2.4645    0.0366 C   0  0  0  0  0
    4.4868    3.4217   -0.0910 O   0  0  0  0  0
    7.1768    3.9532   -0.2881 C   0  0  0  0  0
    7.5489   -0.9315    0.3308 N   0  0  0  0  0
    6.5129   -1.8067    0.5218 C   0  0  0  0  0
    5.3493   -1.1871    0.5313 N   0  0  0  0  0
    8.9479   -1.2698    0.2643 C   0  0  0  0  0
    0.7804    0.2952   -1.8898 H   0  0  0  0  0
    0.7063    1.3190   -0.4454 H   0  0  0  0  0
    0.9988   -0.4242   -0.2853 H   0  0  0  0  0
    2.8892    1.5601   -1.6587 H   0  0  0  0  0
    3.1793   -0.1663   -1.4846 H   0  0  0  0  0
    3.1484    0.0932    1.0364 H   0  0  0  0  0
    2.8676    1.8177    0.8366 H   0  0  0  0  0
    6.4189    4.7322   -0.1765 H   0  0  0  0  0
    7.5832    3.9930   -1.3040 H   0  0  0  0  0
    7.9910    4.1518    0.4167 H   0  0  0  0  0
    6.6578   -2.8726    0.6464 H   0  0  0  0  0
    9.0677   -2.3502    0.3794 H   0  0  0  0  0
    9.4695   -0.7528    1.0735 H   0  0  0  0  0
    9.3359   -0.9585   -0.7087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  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 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417654

>  <PubChem CID>
343627

>  <Formula>
C10H14N4O2

>  <Molecular Weight>
222.248000

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

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C10H14N4O2/c1-4-5-14-8-7(12(2)6-11-8)9(15)13(3)10(14)16/h6H,4-5H2,1-3H3

>  <InChI Key>
DHYGGYFMXYRIGJ-UHFFFAOYSA-N

