
 CHEMBL2036948

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.1364   -0.9065    1.3256 C   0  0  0  0  0
    2.8322   -0.4377   -0.0987 C   0  0  0  0  0
    1.4133   -0.8657   -0.4846 C   0  0  0  0  0
    2.9735    1.0879   -0.2593 C   0  0  0  0  0
    4.3986    1.6067   -0.0204 C   0  0  0  0  0
    4.4753    3.1131   -0.1446 C   0  0  0  0  0
    4.4548    3.8666    0.9696 C   0  0  0  0  0
    4.4870    5.3377    0.9294 C   0  0  0  0  0
    4.4633    5.9866    1.9682 O   0  0  0  0  0
    4.5302    5.9250   -0.3004 O   0  0  0  0  0
    4.5804    5.1296   -1.4564 C   0  0  0  0  0
    4.5675    3.7870   -1.4324 C   0  0  0  0  0
    4.6588    3.1033   -2.7626 C   0  0  0  0  0
    4.7003    1.8841   -2.8924 O   0  0  0  0  0
    4.7038    3.9140   -3.8642 N   0  0  0  0  0
    4.7124    5.2772   -3.8487 C   0  0  0  0  0
    4.7747    5.9460   -4.8737 O   0  0  0  0  0
    4.6496    5.8444   -2.6134 N   0  0  0  0  0
    4.1896   -0.7546    1.5796 H   0  0  0  0  0
    2.9306   -1.9767    1.4362 H   0  0  0  0  0
    2.5266   -0.3684    2.0594 H   0  0  0  0  0
    3.5326   -0.9328   -0.7827 H   0  0  0  0  0
    0.6662   -0.3923    0.1620 H   0  0  0  0  0
    1.2955   -1.9512   -0.3989 H   0  0  0  0  0
    1.1903   -0.5876   -1.5201 H   0  0  0  0  0
    2.2825    1.5896    0.4316 H   0  0  0  0  0
    2.6498    1.3663   -1.2699 H   0  0  0  0  0
    5.1190    1.1156   -0.6832 H   0  0  0  0  0
    4.7173    1.3236    0.9905 H   0  0  0  0  0
    4.3895    3.4370    1.9632 H   0  0  0  0  0
    4.7685    3.4669   -4.7664 H   0  0  0  0  0
    4.6547    6.8559   -2.5726 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  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  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>
CHEMBL2036948

>  <PubChem CID>
15604642

>  <Formula>
C12H14N2O4

>  <Molecular Weight>
250.254000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <Isomeric SMILES>
CC(C)CCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <InChI Std. ID>
InChI=1S/C12H14N2O4/c1-6(2)3-4-7-5-8(15)18-11-9(7)10(16)13-12(17)14-11/h5-6H,3-4H2,1-2H3,(H2,13,14,16,17)

>  <InChI Key>
XDLZEYWTUFKVLJ-UHFFFAOYSA-N

