
 CHEMBL11146

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9894    0.3403   -0.1260 C   0  0  0  0  0
    2.4029    0.0140   -0.0919 N   0  0  0  0  0
    3.3407    1.0169   -0.0436 C   0  0  0  0  0
    4.6681    0.7497   -0.0084 C   0  0  0  0  0
    5.2069   -0.5602   -0.0172 C   0  0  0  0  0
    6.4123   -0.7872    0.0092 O   0  0  0  0  0
    4.2177   -1.5499   -0.0601 N   0  0  0  0  0
    2.8271   -1.3188   -0.1017 C   0  0  0  0  0
    2.0201   -2.2521   -0.1450 O   0  0  0  0  0
    4.6921   -2.9198   -0.0693 C   0  0  0  0  0
    5.2794    1.9660    0.0360 N   0  0  0  0  0
    4.2943    2.9365    0.0440 C   0  0  0  0  0
    3.0999    2.3548   -0.0243 N   0  0  0  0  0
    4.5164    4.3946    0.0628 C   0  0  0  0  0
    3.5037    5.1853   -0.5228 C   0  0  0  0  0
    3.5708    6.5809   -0.5418 C   0  0  0  0  0
    4.6541    7.2282    0.0352 C   0  0  0  0  0
    5.6668    6.4773    0.6284 C   0  0  0  0  0
    5.6077    5.0678    0.6488 C   0  0  0  0  0
    6.7410    4.3655    1.2919 C   0  0  0  0  0
    7.2728    3.3429    0.9026 O   0  0  0  0  0
    7.1512    4.9903    2.4098 O   0  0  0  0  0
    0.3638   -0.5552   -0.1620 H   0  0  0  0  0
    0.7839    0.9461   -1.0146 H   0  0  0  0  0
    0.7326    0.9097    0.7730 H   0  0  0  0  0
    3.8806   -3.6512   -0.0740 H   0  0  0  0  0
    5.3142   -3.0868    0.8163 H   0  0  0  0  0
    5.3130   -3.0721   -0.9583 H   0  0  0  0  0
    6.2810    2.1322    0.0894 H   0  0  0  0  0
    2.6353    4.7023   -0.9733 H   0  0  0  0  0
    2.7709    7.1552   -1.0029 H   0  0  0  0  0
    4.7103    8.3137    0.0284 H   0  0  0  0  0
    6.5100    6.9989    1.0784 H   0  0  0  0  0
    7.8853    4.4398    2.7548 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 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  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>
CHEMBL11146

>  <PubChem CID>
13525063

>  <Formula>
C14H12N4O4

>  <Molecular Weight>
300.274000

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

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3C(=O)O

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

>  <InChI Key>
BBISNWCHHLHHHN-UHFFFAOYSA-N

