
 CHEMBL67313

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.2590   -0.8762    1.3892 C   0  0  0  0  0
    0.9200   -0.7143    0.5601 N   0  0  0  0  0
    0.9173    0.1882   -0.4743 C   0  0  0  0  0
    2.0149    0.3799   -1.2506 C   0  0  0  0  0
    3.2333   -0.3224   -1.0802 C   0  0  0  0  0
    4.2154   -0.1061   -1.7847 O   0  0  0  0  0
    3.1817   -1.2555   -0.0381 N   0  0  0  0  0
    2.0780   -1.4514    0.8219 C   0  0  0  0  0
    2.1411   -2.2380    1.7727 O   0  0  0  0  0
    4.3697   -2.0669    0.1990 C   0  0  0  0  0
    4.2170   -3.5518   -0.1722 C   0  0  0  0  0
    4.0420   -3.8348   -1.6712 C   0  0  0  0  0
    2.7062   -3.4399   -2.2546 C   0  0  0  0  0
    1.5050   -3.8926   -1.6918 C   0  0  0  0  0
    0.2773   -3.4845   -2.2157 C   0  0  0  0  0
    0.2355   -2.6363   -3.3196 C   0  0  0  0  0
    1.4212   -2.2091   -3.9115 C   0  0  0  0  0
    2.6497   -2.6144   -3.3871 C   0  0  0  0  0
    1.6540    1.3239   -2.1653 N   0  0  0  0  0
    0.3544    1.6615   -1.8890 C   0  0  0  0  0
   -0.1169    0.9893   -0.8570 N   0  0  0  0  0
   -0.1791   -1.7523    2.0381 H   0  0  0  0  0
   -1.1412   -0.9967    0.7527 H   0  0  0  0  0
   -0.3743    0.0153    2.0130 H   0  0  0  0  0
    4.6052   -2.0027    1.2688 H   0  0  0  0  0
    5.2345   -1.6521   -0.3307 H   0  0  0  0  0
    3.4061   -4.0100    0.4035 H   0  0  0  0  0
    5.1358   -4.0593    0.1502 H   0  0  0  0  0
    4.1654   -4.9122   -1.8425 H   0  0  0  0  0
    4.8558   -3.3459   -2.2213 H   0  0  0  0  0
    1.5123   -4.5564   -0.8301 H   0  0  0  0  0
   -0.6474   -3.8260   -1.7574 H   0  0  0  0  0
   -0.7214   -2.3117   -3.7180 H   0  0  0  0  0
    1.3908   -1.5541   -4.7772 H   0  0  0  0  0
    3.5668   -2.2579   -3.8530 H   0  0  0  0  0
    2.2364    1.6914   -2.9067 H   0  0  0  0  0
   -0.1890    2.3959   -2.4690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67313

>  <PubChem CID>
11822168

>  <Formula>
C15H16N4O2

>  <Molecular Weight>
284.319000

>  <IUPAC Name>
3-methyl-1-(3-phenylpropyl)-7H-purine-2,6-dione

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CCCC3=CC=CC=C3)NC=N2

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CCCC3=CC=CC=C3)NC=N2

>  <InChI Std. ID>
InChI=1S/C15H16N4O2/c1-18-13-12(16-10-17-13)14(20)19(15(18)21)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,17)

>  <InChI Key>
OQPVMZLXRVLYHM-UHFFFAOYSA-N

