
 CHEMBL63944

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8158    0.1647   -0.1855 C   0  0  0  0  0
    2.2325    0.4113    0.0125 N   0  0  0  0  0
    2.7043    1.6997    0.0645 C   0  0  0  0  0
    4.0220    1.9661    0.2579 C   0  0  0  0  0
    5.0122    0.9659    0.4165 C   0  0  0  0  0
    6.1901    1.2417    0.6224 O   0  0  0  0  0
    4.4918   -0.3282    0.3287 N   0  0  0  0  0
    3.1295   -0.6522    0.1525 C   0  0  0  0  0
    2.7438   -1.8251    0.1344 O   0  0  0  0  0
    5.4368   -1.4298    0.4328 C   0  0  0  0  0
    6.0031   -1.8231   -0.9156 C   0  0  0  0  0
    7.1726   -1.2209   -1.4028 C   0  0  0  0  0
    7.6817   -1.5700   -2.6547 C   0  0  0  0  0
    7.0263   -2.5206   -3.4346 C   0  0  0  0  0
    5.8601   -3.1212   -2.9649 C   0  0  0  0  0
    5.3491   -2.7731   -1.7135 C   0  0  0  0  0
    4.1228    3.3260    0.2602 N   0  0  0  0  0
    2.8554    3.8130    0.0681 C   0  0  0  0  0
    1.9716    2.8418   -0.0519 N   0  0  0  0  0
    0.5856   -0.9037   -0.2027 H   0  0  0  0  0
    0.5071    0.6036   -1.1396 H   0  0  0  0  0
    0.2545    0.6300    0.6310 H   0  0  0  0  0
    4.9583   -2.3015    0.8960 H   0  0  0  0  0
    6.2591   -1.1544    1.1053 H   0  0  0  0  0
    7.6948   -0.4723   -0.8094 H   0  0  0  0  0
    8.5892   -1.0977   -3.0220 H   0  0  0  0  0
    7.4225   -2.7915   -4.4097 H   0  0  0  0  0
    5.3449   -3.8597   -3.5738 H   0  0  0  0  0
    4.4329   -3.2473   -1.3649 H   0  0  0  0  0
    4.9714    3.8643    0.3799 H   0  0  0  0  0
    2.6426    4.8734    0.0260 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  8  1  0  0  0
  2  3  1  0  0  0
  3 19  1  0  0  0
  3  4  2  0  0  0
  4 17  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 23  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63944

>  <PubChem CID>
11821203

>  <Formula>
C13H12N4O2

>  <Molecular Weight>
256.265000

>  <IUPAC Name>
1-benzyl-3-methyl-7H-purine-2,6-dione

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)NC=N2

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)NC=N2

>  <InChI Std. ID>
InChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)

>  <InChI Key>
YAYRUHPCXIPTID-UHFFFAOYSA-N

