
 CHEMBL2036825

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.6414    0.4015    0.1794 C   0  0  0  0  0
    2.1489    0.2105    0.2182 C   0  0  0  0  0
    2.8884    1.5432    0.0993 C   0  0  0  0  0
    4.4042    1.3368    0.1190 C   0  0  0  0  0
    5.1525    2.6663   -0.0297 C   0  0  0  0  0
    6.6523    2.4732   -0.0492 C   0  0  0  0  0
    7.3012    2.4479   -1.2273 C   0  0  0  0  0
    8.7562    2.2454   -1.3232 C   0  0  0  0  0
    9.3074    2.2186   -2.4169 O   0  0  0  0  0
    9.4397    2.0859   -0.1539 O   0  0  0  0  0
    8.7573    2.1362    1.0716 C   0  0  0  0  0
    7.4311    2.3225    1.1725 C   0  0  0  0  0
    6.8752    2.3632    2.5640 C   0  0  0  0  0
    5.6869    2.5387    2.8114 O   0  0  0  0  0
    7.7719    2.1950    3.5858 N   0  0  0  0  0
    9.1134    2.0041    3.4421 C   0  0  0  0  0
    9.8634    1.8637    4.4014 O   0  0  0  0  0
    9.5634    1.9820    2.1579 N   0  0  0  0  0
    0.1351   -0.5649    0.2683 H   0  0  0  0  0
    0.3286    0.8629   -0.7627 H   0  0  0  0  0
    0.3049    1.0387    1.0033 H   0  0  0  0  0
    2.4468   -0.4548   -0.6007 H   0  0  0  0  0
    2.4251   -0.2857    1.1558 H   0  0  0  0  0
    2.5957    2.2028    0.9253 H   0  0  0  0  0
    2.5970    2.0424   -0.8329 H   0  0  0  0  0
    4.6880    0.6640   -0.7005 H   0  0  0  0  0
    4.6913    0.8360    1.0509 H   0  0  0  0  0
    4.8579    3.3820    0.7452 H   0  0  0  0  0
    4.8338    3.1361   -0.9709 H   0  0  0  0  0
    6.7894    2.5573   -2.1771 H   0  0  0  0  0
    7.4106    2.2216    4.5271 H   0  0  0  0  0
   10.5576    1.8426    2.0232 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036825

>  <PubChem CID>
15605645

>  <Formula>
C12H14N2O4

>  <Molecular Weight>
250.254000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <Isomeric SMILES>
CCCCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <InChI Std. ID>
InChI=1S/C12H14N2O4/c1-2-3-4-5-7-6-8(15)18-11-9(7)10(16)13-12(17)14-11/h6H,2-5H2,1H3,(H2,13,14,16,17)

>  <InChI Key>
AUIXOCKTXJWILY-UHFFFAOYSA-N

