
 CHEMBL2036813

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.1514    1.4612    1.5295 C   0  0  0  0  0
    1.0612    1.7748    0.3525 C   0  0  0  0  0
    2.1439    2.7862    0.7318 C   0  0  0  0  0
    3.0159    3.1402   -0.4796 C   0  0  0  0  0
    4.1035    4.1377   -0.1488 C   0  0  0  0  0
    5.3760    3.7203   -0.0211 C   0  0  0  0  0
    6.4787    4.6381    0.3116 C   0  0  0  0  0
    7.6253    4.2184    0.4109 O   0  0  0  0  0
    6.1587    5.9491    0.5088 O   0  0  0  0  0
    4.8321    6.3794    0.3504 C   0  0  0  0  0
    3.8224    5.5567    0.0241 C   0  0  0  0  0
    2.4804    6.2005   -0.1519 C   0  0  0  0  0
    1.4961    5.6028   -0.5730 O   0  0  0  0  0
    2.3952    7.5299    0.1646 N   0  0  0  0  0
    3.4491    8.3378    0.4693 C   0  0  0  0  0
    3.3215    9.5446    0.6462 O   0  0  0  0  0
    4.6562    7.7147    0.5514 N   0  0  0  0  0
   -0.6016    0.7217    1.2394 H   0  0  0  0  0
   -0.3710    2.3607    1.8706 H   0  0  0  0  0
    0.7217    1.0545    2.3705 H   0  0  0  0  0
    0.4558    2.1675   -0.4728 H   0  0  0  0  0
    1.5276    0.8473    0.0006 H   0  0  0  0  0
    2.7718    2.3664    1.5281 H   0  0  0  0  0
    1.6725    3.6843    1.1460 H   0  0  0  0  0
    2.4069    3.5015   -1.3158 H   0  0  0  0  0
    3.4718    2.2118   -0.8515 H   0  0  0  0  0
    5.6648    2.6822   -0.1438 H   0  0  0  0  0
    1.4982    7.9751    0.0460 H   0  0  0  0  0
    5.4555    8.2923    0.7831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036813

>  <PubChem CID>
15605571

>  <Formula>
C11H12N2O4

>  <Molecular Weight>
236.227000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <Isomeric SMILES>
CCCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <InChI Std. ID>
InChI=1S/C11H12N2O4/c1-2-3-4-6-5-7(14)17-10-8(6)9(15)12-11(16)13-10/h5H,2-4H2,1H3,(H2,12,13,15,16)

>  <InChI Key>
HJPYUWOIOYQZJD-UHFFFAOYSA-N

