
 CHEMBL1939018

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.1694   -2.0031   -0.2069 C   0  0  0  0  0
    5.0857   -0.9364   -0.1753 C   0  0  0  0  0
    5.6893    0.4693   -0.1894 C   0  0  0  0  0
    4.5974    1.5522   -0.1751 C   0  0  0  0  0
    5.0637    2.9990   -0.1413 C   0  0  0  0  0
    6.3625    3.3473   -0.1644 C   0  0  0  0  0
    6.8095    4.7459   -0.0956 C   0  0  0  0  0
    8.0051    5.0142   -0.1316 O   0  0  0  0  0
    5.8438    5.6922    0.0209 O   0  0  0  0  0
    4.4665    5.3568    0.0300 C   0  0  0  0  0
    4.0701    4.0709   -0.0609 C   0  0  0  0  0
    2.5901    3.8517   -0.0754 C   0  0  0  0  0
    2.0636    2.7481   -0.1686 O   0  0  0  0  0
    1.8235    4.9713    0.0187 N   0  0  0  0  0
    2.3638    6.2035    0.1279 C   0  0  0  0  0
    3.6277    6.4388    0.1364 N   0  0  0  0  0
    1.4167    7.1629    0.2307 O   0  0  0  0  0
    1.9011    8.5005    0.3997 C   0  0  0  0  0
    5.7210   -3.0011   -0.1842 H   0  0  0  0  0
    6.8367   -1.9105    0.6560 H   0  0  0  0  0
    6.7723   -1.9220   -1.1171 H   0  0  0  0  0
    4.4755   -1.0704    0.7254 H   0  0  0  0  0
    4.4245   -1.0686   -1.0394 H   0  0  0  0  0
    6.3129    0.5831   -1.0848 H   0  0  0  0  0
    6.3409    0.5854    0.6857 H   0  0  0  0  0
    3.9699    1.3714    0.7073 H   0  0  0  0  0
    3.9752    1.4066   -1.0674 H   0  0  0  0  0
    7.1724    2.6309   -0.2246 H   0  0  0  0  0
    0.8211    4.8707    0.0155 H   0  0  0  0  0
    1.0366    9.1688    0.4411 H   0  0  0  0  0
    2.5259    8.7959   -0.4489 H   0  0  0  0  0
    2.4518    8.5885    1.3415 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  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 16  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 29  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939018

>  <PubChem CID>
57402397

>  <Formula>
C12H14N2O4

>  <Molecular Weight>
250.254000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

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

>  <InChI Key>
CESHJZNYFBMAIA-UHFFFAOYSA-N

