
 SCHEMBL3179805

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.1917   -0.7204    2.8837 C   0  0  0  0  0
    3.4815   -0.2574    1.4649 C   0  0  0  0  0
    4.0899    1.1438    1.4470 C   0  0  0  0  0
    4.3687    1.6113    0.0171 C   0  0  0  0  0
    4.9371    2.9561   -0.0085 N   0  0  0  0  0
    4.1230    4.0636   -0.0263 C   0  0  0  0  0
    4.6403    5.3231   -0.0299 C   0  0  0  0  0
    6.0269    5.6064   -0.0074 C   0  0  0  0  0
    6.4604    6.7534   -0.0459 O   0  0  0  0  0
    6.8134    4.4523    0.0598 N   0  0  0  0  0
    6.3256    3.1269    0.0438 C   0  0  0  0  0
    7.0922    2.1598    0.0734 O   0  0  0  0  0
    8.2601    4.6358    0.0852 C   0  0  0  0  0
    8.8441    4.6885   -1.3196 C   0  0  0  0  0
    3.5620    6.1596   -0.0597 N   0  0  0  0  0
    2.4649    5.3511   -0.0650 C   0  0  0  0  0
    2.7599    4.0731   -0.0457 N   0  0  0  0  0
    0.9261    6.0589   -0.0944 Cl  0  0  0  0  0
    2.7570   -1.7248    2.8734 H   0  0  0  0  0
    2.4828   -0.0486    3.3784 H   0  0  0  0  0
    4.1086   -0.7528    3.4809 H   0  0  0  0  0
    2.5499   -0.2661    0.8871 H   0  0  0  0  0
    4.1667   -0.9672    0.9872 H   0  0  0  0  0
    5.0213    1.1514    2.0268 H   0  0  0  0  0
    3.4080    1.8473    1.9405 H   0  0  0  0  0
    3.4494    1.6006   -0.5811 H   0  0  0  0  0
    5.0666    0.9183   -0.4676 H   0  0  0  0  0
    8.7290    3.8194    0.6457 H   0  0  0  0  0
    8.5023    5.5649    0.6137 H   0  0  0  0  0
    8.6383    3.7634   -1.8678 H   0  0  0  0  0
    9.9287    4.8264   -1.2751 H   0  0  0  0  0
    8.4174    5.5179   -1.8932 H   0  0  0  0  0
    3.5708    7.1705   -0.0721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 17  1  0  0  0
  6  7  2  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3179805

>  <PubChem CID>
59299543

>  <Formula>
C11H15ClN4O2

>  <Molecular Weight>
270.717000

>  <IUPAC Name>
3-butyl-8-chloro-1-ethyl-7H-purine-2,6-dione

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)Cl

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)Cl

>  <InChI Std. ID>
InChI=1S/C11H15ClN4O2/c1-3-5-6-16-8-7(13-10(12)14-8)9(17)15(4-2)11(16)18/h3-6H2,1-2H3,(H,13,14)

>  <InChI Key>
CNKGFJPRCJQATK-UHFFFAOYSA-N

