
 CHEMBL131275

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.5273   -0.9648   -2.8148 C   0  0  0  0  0
    3.7145   -0.4360   -1.4016 C   0  0  0  0  0
    4.3862    0.9361   -1.4019 C   0  0  0  0  0
    4.5547    1.4710    0.0188 C   0  0  0  0  0
    5.1397    2.7966    0.0356 N   0  0  0  0  0
    4.4339    3.9730    0.0498 C   0  0  0  0  0
    5.2328    5.0200    0.0515 N   0  0  0  0  0
    6.4871    4.4898    0.0454 C   0  0  0  0  0
    6.4655    3.1273    0.0379 C   0  0  0  0  0
    7.6463    2.3363    0.0159 C   0  0  0  0  0
    7.6337    1.1085   -0.0122 O   0  0  0  0  0
    8.8187    3.1017    0.0185 N   0  0  0  0  0
    8.8787    4.5074   -0.0127 C   0  0  0  0  0
    9.9568    5.1068   -0.0819 O   0  0  0  0  0
    7.6652    5.1987    0.0299 N   0  0  0  0  0
    7.6569    6.6566   -0.0412 C   0  0  0  0  0
    7.5867    7.1471   -1.4882 C   0  0  0  0  0
    7.5922    8.6643   -1.5655 C   0  0  0  0  0
   10.0639    2.3591   -0.0085 C   0  0  0  0  0
    3.0397   -1.9444   -2.7915 H   0  0  0  0  0
    4.4904   -1.0762   -3.3230 H   0  0  0  0  0
    2.9022   -0.2887   -3.4071 H   0  0  0  0  0
    4.3197   -1.1470   -0.8275 H   0  0  0  0  0
    2.7363   -0.3713   -0.9109 H   0  0  0  0  0
    3.7858    1.6392   -1.9930 H   0  0  0  0  0
    5.3642    0.8696   -1.8945 H   0  0  0  0  0
    5.1847    0.8115    0.6248 H   0  0  0  0  0
    3.5828    1.5381    0.5224 H   0  0  0  0  0
    3.3516    4.0073    0.0526 H   0  0  0  0  0
    8.5657    7.0429    0.4356 H   0  0  0  0  0
    6.8101    7.0399    0.5410 H   0  0  0  0  0
    6.6784    6.7652   -1.9694 H   0  0  0  0  0
    8.4349    6.7519   -2.0597 H   0  0  0  0  0
    6.7401    9.0880   -1.0246 H   0  0  0  0  0
    7.5286    8.9902   -2.6084 H   0  0  0  0  0
    8.5117    9.0752   -1.1366 H   0  0  0  0  0
   10.9439    3.0025    0.0597 H   0  0  0  0  0
   10.1120    1.7872   -0.9414 H   0  0  0  0  0
   10.0779    1.6531    0.8286 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  2  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 19  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  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
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131275

>  <PubChem CID>
10400587

>  <Formula>
C13H20N4O2

>  <Molecular Weight>
264.329000

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

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)C

>  <Isomeric SMILES>
CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCC)C

>  <InChI Std. ID>
InChI=1S/C13H20N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h9H,4-8H2,1-3H3

>  <InChI Key>
LNKWJWFCKHPEGK-UHFFFAOYSA-N

