
 CHEMBL2036817

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.4890   -0.0517    0.4526 C   0  0  0  0  0
   -0.5694   -0.4714    1.4127 C   0  0  0  0  0
    0.7992   -0.3140    1.1864 C   0  0  0  0  0
    1.2560    0.2637   -0.0059 C   0  0  0  0  0
    0.3249    0.6828   -0.9659 C   0  0  0  0  0
   -1.0432    0.5266   -0.7347 C   0  0  0  0  0
    2.6999    0.4081   -0.2611 C   0  0  0  0  0
    3.3310   -0.7027   -0.6818 C   0  0  0  0  0
    4.7690   -0.7097   -0.9970 C   0  0  0  0  0
    5.3157   -1.7405   -1.3672 O   0  0  0  0  0
    5.4460    0.4685   -0.8631 O   0  0  0  0  0
    4.7735    1.6176   -0.4210 C   0  0  0  0  0
    3.4675    1.6330   -0.1177 C   0  0  0  0  0
    2.9066    2.9344    0.3590 C   0  0  0  0  0
    1.7422    3.0812    0.7120 O   0  0  0  0  0
    3.7774    3.9928    0.3939 N   0  0  0  0  0
    5.1039    3.9418    0.0824 C   0  0  0  0  0
    5.8358    4.9209    0.1637 O   0  0  0  0  0
    5.5613    2.7237   -0.3223 N   0  0  0  0  0
   -2.5547   -0.1681    0.6332 H   0  0  0  0  0
   -0.9194   -0.9160    2.3412 H   0  0  0  0  0
    1.5021   -0.6406    1.9485 H   0  0  0  0  0
    0.6553    1.1422   -1.8948 H   0  0  0  0  0
   -1.7611    0.8627   -1.4781 H   0  0  0  0  0
    2.8245   -1.6523   -0.8206 H   0  0  0  0  0
    3.4137    4.8766    0.7146 H   0  0  0  0  0
    6.5436    2.6599   -0.5608 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036817

>  <PubChem CID>
70696472

>  <Formula>
C13H8N2O4

>  <Molecular Weight>
256.217000

>  <IUPAC Name>
5-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <InChI Std. ID>
InChI=1S/C13H8N2O4/c16-9-6-8(7-4-2-1-3-5-7)10-11(17)14-13(18)15-12(10)19-9/h1-6H,(H2,14,15,17,18)

>  <InChI Key>
BREQCGFCJJGAMY-UHFFFAOYSA-N

