
 CHEMBL11120

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.0263    0.1689    0.4437 C   0  0  0  0  0
    2.4615    0.0680    0.2513 N   0  0  0  0  0
    3.2213    1.2052    0.1257 C   0  0  0  0  0
    4.5574    1.1471   -0.0893 C   0  0  0  0  0
    5.2871   -0.0617   -0.1854 C   0  0  0  0  0
    6.4993   -0.0882   -0.3749 O   0  0  0  0  0
    4.4785   -1.1935   -0.0395 N   0  0  0  0  0
    3.0821   -1.1830    0.1623 C   0  0  0  0  0
    2.4372   -2.2312    0.2566 O   0  0  0  0  0
    5.1558   -2.4729   -0.1207 C   0  0  0  0  0
    4.9673    2.4430   -0.1802 N   0  0  0  0  0
    3.8567    3.2520   -0.0086 C   0  0  0  0  0
    2.7834    2.4905    0.1980 N   0  0  0  0  0
    3.8926    4.7315   -0.0134 C   0  0  0  0  0
    5.0786    5.4221   -0.3329 C   0  0  0  0  0
    5.1328    6.8188   -0.3122 C   0  0  0  0  0
    4.0016    7.5533    0.0199 C   0  0  0  0  0
    2.8152    6.8922    0.3308 C   0  0  0  0  0
    2.7501    5.4903    0.3454 C   0  0  0  0  0
    1.4835    4.8971    0.5275 N   0  0  0  0  0
    0.5596   -0.8127    0.5590 H   0  0  0  0  0
    0.5858    0.6651   -0.4271 H   0  0  0  0  0
    0.8251    0.7598    1.3427 H   0  0  0  0  0
    4.4804   -3.3212    0.0114 H   0  0  0  0  0
    5.9304   -2.5131    0.6523 H   0  0  0  0  0
    5.6426   -2.5542   -1.0981 H   0  0  0  0  0
    5.9187    2.7460   -0.3316 H   0  0  0  0  0
    5.9839    4.8949   -0.6173 H   0  0  0  0  0
    6.0563    7.3320   -0.5692 H   0  0  0  0  0
    4.0333    8.6396    0.0176 H   0  0  0  0  0
    1.9252    7.4778    0.5478 H   0  0  0  0  0
    1.5653    3.8848    0.6731 H   0  0  0  0  0
    0.9088    5.3525    1.2261 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  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 24  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
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  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
 19 20  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11120

>  <PubChem CID>
13525064

>  <Formula>
C13H13N5O2

>  <Molecular Weight>
271.280000

>  <IUPAC Name>
8-(2-aminophenyl)-1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3N

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3N

>  <InChI Std. ID>
InChI=1S/C13H13N5O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-5-3-4-6-8(7)14/h3-6H,14H2,1-2H3,(H,15,16)

>  <InChI Key>
PFYRHBKLMLLPGV-UHFFFAOYSA-N

