
 SCHEMBL3179786

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3214   -1.8259    0.9659 C   0  0  0  0  0
   -0.1805   -2.1685    0.9470 C   0  0  0  0  0
   -0.3723   -1.0362   -0.0979 C   0  0  0  0  0
    0.9489   -0.4275    0.4404 C   0  0  0  0  0
   -0.3515   -1.4454   -1.5709 C   0  0  0  0  0
   -1.6946   -2.0592   -1.9715 C   0  0  0  0  0
   -1.6980   -2.4964   -3.3618 N   0  0  0  0  0
   -2.0083   -1.6275   -4.3872 C   0  0  0  0  0
   -1.9780   -2.0303   -5.6921 C   0  0  0  0  0
   -1.6315   -3.3429   -6.0942 C   0  0  0  0  0
   -1.5964   -3.7260   -7.2555 O   0  0  0  0  0
   -1.3281   -4.1506   -5.0216 N   0  0  0  0  0
   -1.3209   -3.8004   -3.6822 C   0  0  0  0  0
   -0.9853   -4.6413   -2.8479 O   0  0  0  0  0
   -2.3308   -0.9318   -6.4202 N   0  0  0  0  0
   -2.5471    0.0612   -5.5115 C   0  0  0  0  0
   -2.3629   -0.3174   -4.2687 N   0  0  0  0  0
   -3.0038    1.5945   -6.0695 Cl  0  0  0  0  0
    1.8012   -1.8508    1.9476 H   0  0  0  0  0
    1.9197   -2.4169    0.2634 H   0  0  0  0  0
   -0.6853   -1.9721    1.9001 H   0  0  0  0  0
   -0.4235   -3.1842    0.6241 H   0  0  0  0  0
   -1.2378   -0.3941    0.1118 H   0  0  0  0  0
    1.6304   -0.0043   -0.3024 H   0  0  0  0  0
    0.7952    0.3105    1.2368 H   0  0  0  0  0
    0.4619   -2.1532   -1.7715 H   0  0  0  0  0
   -0.1565   -0.5618   -2.1910 H   0  0  0  0  0
   -2.5097   -1.3409   -1.8201 H   0  0  0  0  0
   -1.9191   -2.9191   -1.3295 H   0  0  0  0  0
   -1.0566   -5.0989   -5.2294 H   0  0  0  0  0
   -2.4127   -0.8610   -7.4255 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  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  5  1  0  0  0
  3 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3179786

>  <PubChem CID>
59299570

>  <Formula>
C11H13ClN4O2

>  <Molecular Weight>
268.701000

>  <IUPAC Name>
8-chloro-3-(2-cyclobutylethyl)-7H-purine-2,6-dione

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(C1)CCN2C3=C(C(=O)NC2=O)NC(=N3)Cl

>  <Isomeric SMILES>
C1CC(C1)CCN2C3=C(C(=O)NC2=O)NC(=N3)Cl

>  <InChI Std. ID>
InChI=1S/C11H13ClN4O2/c12-10-13-7-8(14-10)16(11(18)15-9(7)17)5-4-6-2-1-3-6/h6H,1-5H2,(H,13,14)(H,15,17,18)

>  <InChI Key>
BBZHICDGEBLPMG-UHFFFAOYSA-N

