
 CHEMBL446679

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8493   -1.0015   -2.9852 C   0  0  0  0  0
    3.9144   -0.4714   -1.5618 C   0  0  0  0  0
    4.4403    0.9626   -1.5218 C   0  0  0  0  0
    4.5275    1.4830   -0.0842 C   0  0  0  0  0
    5.0425    2.8473   -0.0393 N   0  0  0  0  0
    6.4323    3.0007    0.0073 C   0  0  0  0  0
    7.2405    2.0782    0.0133 O   0  0  0  0  0
    6.8322    4.3586    0.0465 C   0  0  0  0  0
    5.9648    5.4035    0.0107 C   0  0  0  0  0
    6.6163    6.5982    0.0708 N   0  0  0  0  0
    7.8928    6.2751    0.1377 C   0  0  0  0  0
    8.0742    4.9162    0.1239 N   0  0  0  0  0
    4.6077    5.2073   -0.0789 N   0  0  0  0  0
    4.1058    3.9014   -0.1032 C   0  0  0  0  0
    2.8934    3.6790   -0.1768 O   0  0  0  0  0
    3.6870    6.3395   -0.0807 C   0  0  0  0  0
    3.2764    6.7310    1.3394 C   0  0  0  0  0
    2.3114    7.9047    1.3384 C   0  0  0  0  0
    3.4690   -2.0278   -2.9904 H   0  0  0  0  0
    4.8415   -1.0050   -3.4479 H   0  0  0  0  0
    3.1842   -0.3892   -3.6023 H   0  0  0  0  0
    4.5636   -1.1232   -0.9657 H   0  0  0  0  0
    2.9140   -0.5133   -1.1156 H   0  0  0  0  0
    3.7850    1.6143   -2.1129 H   0  0  0  0  0
    5.4306    1.0052   -1.9918 H   0  0  0  0  0
    5.1827    0.8315    0.5064 H   0  0  0  0  0
    3.5383    1.4459    0.3867 H   0  0  0  0  0
    8.7210    6.9696    0.1967 H   0  0  0  0  0
    8.9539    4.4174    0.1657 H   0  0  0  0  0
    2.7961    6.0736   -0.6621 H   0  0  0  0  0
    4.1574    7.1856   -0.5962 H   0  0  0  0  0
    4.1641    6.9942    1.9267 H   0  0  0  0  0
    2.8078    5.8772    1.8431 H   0  0  0  0  0
    2.7649    8.7850    0.8720 H   0  0  0  0  0
    2.0347    8.1682    2.3640 H   0  0  0  0  0
    1.3953    7.6587    0.7921 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 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL446679

>  <PubChem CID>
10198863

>  <Formula>
C12H18N4O2

>  <Molecular Weight>
250.302000

>  <IUPAC Name>
1-butyl-3-propyl-7H-purine-2,6-dione

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1C(=O)C2=C(N=CN2)N(C1=O)CCC

>  <Isomeric SMILES>
CCCCN1C(=O)C2=C(N=CN2)N(C1=O)CCC

>  <InChI Std. ID>
InChI=1S/C12H18N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8H,3-7H2,1-2H3,(H,13,14)

>  <InChI Key>
AXDZQZQUNHYUGL-UHFFFAOYSA-N

