
 CHEMBL2036950

 35 36  0  0  0  0  0  0  0  0999 V2000
    5.4372   -0.5396   -2.4071 C   0  0  0  0  0
    4.8430    0.7729   -1.8942 C   0  0  0  0  0
    3.3148    0.7022   -1.9419 C   0  0  0  0  0
    5.3056    1.1119   -0.4646 C   0  0  0  0  0
    6.8182    1.3231   -0.3491 C   0  0  0  0  0
    7.2087    1.8072    1.0534 C   0  0  0  0  0
    8.7011    2.0130    1.1840 C   0  0  0  0  0
    9.2117    3.2529    1.0765 C   0  0  0  0  0
   10.6567    3.5213    1.1611 C   0  0  0  0  0
   11.0817    4.6654    1.0529 O   0  0  0  0  0
   11.4782    2.4490    1.3491 O   0  0  0  0  0
   10.9340    1.1627    1.4878 C   0  0  0  0  0
    9.6171    0.9063    1.4256 C   0  0  0  0  0
    9.2143   -0.5242    1.6224 C   0  0  0  0  0
    8.0473   -0.9016    1.6303 O   0  0  0  0  0
   10.2290   -1.4252    1.8069 N   0  0  0  0  0
   11.5573   -1.1258    1.8609 C   0  0  0  0  0
   12.4160   -1.9795    2.0481 O   0  0  0  0  0
   11.8638    0.1901    1.6962 N   0  0  0  0  0
    6.5240   -0.4707   -2.5128 H   0  0  0  0  0
    5.0332   -0.7891   -3.3944 H   0  0  0  0  0
    5.2109   -1.3697   -1.7296 H   0  0  0  0  0
    5.1622    1.5788   -2.5673 H   0  0  0  0  0
    2.9321   -0.0793   -1.2765 H   0  0  0  0  0
    2.9657    0.4843   -2.9569 H   0  0  0  0  0
    2.8716    1.6558   -1.6358 H   0  0  0  0  0
    4.9968    0.3162    0.2252 H   0  0  0  0  0
    4.7953    2.0272   -0.1377 H   0  0  0  0  0
    7.1397    2.0630   -1.0930 H   0  0  0  0  0
    7.3426    0.3903   -0.5807 H   0  0  0  0  0
    6.8355    1.1316    1.8303 H   0  0  0  0  0
    6.6907    2.7575    1.2450 H   0  0  0  0  0
    8.5920    4.1251    0.8997 H   0  0  0  0  0
    9.9710   -2.3907    1.9424 H   0  0  0  0  0
   12.8448    0.4399    1.7323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 33  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 34  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036950

>  <PubChem CID>
15604641

>  <Formula>
C13H16N2O4

>  <Molecular Weight>
264.281000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <Isomeric SMILES>
CC(C)CCCC1=CC(=O)OC2=C1C(=O)NC(=O)N2

>  <InChI Std. ID>
InChI=1S/C13H16N2O4/c1-7(2)4-3-5-8-6-9(16)19-12-10(8)11(17)14-13(18)15-12/h6-7H,3-5H2,1-2H3,(H2,14,15,17,18)

>  <InChI Key>
CVQHEGQFUKKJNF-UHFFFAOYSA-N

