
 CHEMBL11033

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.0232    0.1773    0.2160 C   0  0  0  0  0
    2.4673    0.0756    0.1141 N   0  0  0  0  0
    3.2342    1.2137    0.0490 C   0  0  0  0  0
    4.5835    1.1561   -0.0570 C   0  0  0  0  0
    5.3186   -0.0526   -0.1023 C   0  0  0  0  0
    6.5418   -0.0792   -0.1937 O   0  0  0  0  0
    4.5005   -1.1850   -0.0307 N   0  0  0  0  0
    3.0936   -1.1750    0.0730 C   0  0  0  0  0
    2.4444   -2.2236    0.1257 O   0  0  0  0  0
    5.1818   -2.4641   -0.0702 C   0  0  0  0  0
    4.9998    2.4526   -0.1005 N   0  0  0  0  0
    3.8764    3.2548   -0.0194 C   0  0  0  0  0
    2.7891    2.4985    0.0831 N   0  0  0  0  0
    3.9073    4.7216   -0.0204 C   0  0  0  0  0
    5.0303    5.4510   -0.4461 C   0  0  0  0  0
    5.0454    6.8511   -0.4092 C   0  0  0  0  0
    3.8807    7.5269   -0.0408 C   0  0  0  0  0
    2.7540    6.8224    0.3815 C   0  0  0  0  0
    2.7717    5.4282    0.3973 C   0  0  0  0  0
    6.1232    7.5583   -0.9571 N   0  0  0  0  0
    0.5469   -0.8054    0.2647 H   0  0  0  0  0
    0.6404    0.7079   -0.6617 H   0  0  0  0  0
    0.7670    0.7353    1.1222 H   0  0  0  0  0
    4.4969   -3.3133   -0.0145 H   0  0  0  0  0
    5.8824   -2.5177    0.7698 H   0  0  0  0  0
    5.7560   -2.5314   -1.0001 H   0  0  0  0  0
    5.9590    2.7637   -0.1621 H   0  0  0  0  0
    5.9062    4.9385   -0.8314 H   0  0  0  0  0
    3.8394    8.6122   -0.0818 H   0  0  0  0  0
    1.8570    7.3573    0.6817 H   0  0  0  0  0
    1.8832    4.8880    0.7212 H   0  0  0  0  0
    7.0141    7.0766   -0.8963 H   0  0  0  0  0
    6.1869    8.5199   -0.6358 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 20  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11033

>  <PubChem CID>
13525051

>  <Formula>
C13H13N5O2

>  <Molecular Weight>
271.280000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
YHFUPFABICLMEE-UHFFFAOYSA-N

