
 CHEMBL273953

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0414    0.4492    0.0949 C   0  0  0  0  0
    2.4702    0.1960    0.0658 N   0  0  0  0  0
    3.3566    1.2458    0.0440 C   0  0  0  0  0
    4.6957    1.0402    0.0140 C   0  0  0  0  0
    5.2981   -0.2398    0.0009 C   0  0  0  0  0
    6.5146   -0.3968   -0.0297 O   0  0  0  0  0
    4.3614   -1.2770    0.0233 N   0  0  0  0  0
    2.9602   -1.1155    0.0514 C   0  0  0  0  0
    2.2009   -2.0882    0.0613 O   0  0  0  0  0
    4.9044   -2.6211    0.0033 C   0  0  0  0  0
    5.2542    2.2817   -0.0041 N   0  0  0  0  0
    4.2244    3.2050    0.0092 C   0  0  0  0  0
    3.0555    2.5734    0.0426 N   0  0  0  0  0
    4.4176    4.6608   -0.0209 C   0  0  0  0  0
    5.6904    5.2495   -0.0174 C   0  0  0  0  0
    5.8387    6.6452   -0.0571 C   0  0  0  0  0
    4.7084    7.4666   -0.0984 C   0  0  0  0  0
    3.4376    6.8942   -0.0987 C   0  0  0  0  0
    3.2963    5.5040   -0.0600 C   0  0  0  0  0
    7.2155    7.1950   -0.0556 C   0  0  0  0  0
    8.2384    6.5353   -0.0223 O   0  0  0  0  0
    7.2471    8.5374   -0.0977 O   0  0  0  0  0
    0.4627   -0.4778    0.1201 H   0  0  0  0  0
    0.7605    1.0121   -0.8008 H   0  0  0  0  0
    0.8003    1.0353    0.9874 H   0  0  0  0  0
    4.1330   -3.3927    0.0524 H   0  0  0  0  0
    5.5836   -2.7433    0.8536 H   0  0  0  0  0
    5.4821   -2.7534   -0.9177 H   0  0  0  0  0
    6.2452    2.4780   -0.0326 H   0  0  0  0  0
    6.5898    4.6403    0.0164 H   0  0  0  0  0
    4.8065    8.5491   -0.1304 H   0  0  0  0  0
    2.5542    7.5276   -0.1305 H   0  0  0  0  0
    2.2948    5.0741   -0.0627 H   0  0  0  0  0
    8.2033    8.7540   -0.0929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  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 30  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL273953

>  <PubChem CID>
13525048

>  <Formula>
C14H12N4O4

>  <Molecular Weight>
300.274000

>  <IUPAC Name>
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-4-3-5-8(6-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)

>  <InChI Key>
QRGYKGMTLSMLOI-UHFFFAOYSA-N

