
 CHEMBL2036954

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9758   -1.5404    1.2002 C   0  0  0  0  0
   -0.4907   -1.9806    1.0330 C   0  0  0  0  0
   -0.6472   -0.8723   -0.0438 C   0  0  0  0  0
    0.5721   -0.1750    0.6146 C   0  0  0  0  0
   -0.4552   -1.2940   -1.5030 C   0  0  0  0  0
   -1.7109   -2.0101   -2.0161 C   0  0  0  0  0
   -1.5546   -2.5198   -3.4305 C   0  0  0  0  0
   -1.2506   -3.8140   -3.6356 C   0  0  0  0  0
   -1.0942   -4.3846   -4.9835 C   0  0  0  0  0
   -0.8095   -5.5677   -5.1261 O   0  0  0  0  0
   -1.2789   -3.5430   -6.0402 O   0  0  0  0  0
   -1.6130   -2.1983   -5.8170 C   0  0  0  0  0
   -1.7561   -1.6648   -4.5926 C   0  0  0  0  0
   -2.1275   -0.2135   -4.5460 C   0  0  0  0  0
   -2.3048    0.4040   -3.5014 O   0  0  0  0  0
   -2.2707    0.4202   -5.7517 N   0  0  0  0  0
   -2.1189   -0.1578   -6.9763 C   0  0  0  0  0
   -2.2731    0.4649   -8.0201 O   0  0  0  0  0
   -1.7860   -1.4772   -6.9589 N   0  0  0  0  0
    1.3512   -1.5237    2.2266 H   0  0  0  0  0
    1.6804   -2.0990    0.5739 H   0  0  0  0  0
   -1.1029   -1.8101    1.9264 H   0  0  0  0  0
   -0.6316   -3.0133    0.7037 H   0  0  0  0  0
   -1.5680   -0.2851    0.0684 H   0  0  0  0  0
    1.2985    0.2821   -0.0625 H   0  0  0  0  0
    0.2924    0.5604    1.3784 H   0  0  0  0  0
    0.4191   -1.9491   -1.6039 H   0  0  0  0  0
   -0.2525   -0.4048   -2.1106 H   0  0  0  0  0
   -2.5975   -1.3728   -1.9237 H   0  0  0  0  0
   -1.9256   -2.8569   -1.3497 H   0  0  0  0  0
   -1.0957   -4.5127   -2.8207 H   0  0  0  0  0
   -2.5234    1.3964   -5.7337 H   0  0  0  0  0
   -1.6682   -1.9317   -7.8564 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  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  5  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 31  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 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036954

>  <PubChem CID>
59304608

>  <Formula>
C13H14N2O4

>  <Molecular Weight>
262.265000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C1)CCC2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <Isomeric SMILES>
C1CC(C1)CCC2=CC(=O)OC3=C2C(=O)NC(=O)N3

>  <InChI Std. ID>
InChI=1S/C13H14N2O4/c16-9-6-8(5-4-7-2-1-3-7)10-11(17)14-13(18)15-12(10)19-9/h6-7H,1-5H2,(H2,14,15,17,18)

>  <InChI Key>
JDQWWGPAMKFJTN-UHFFFAOYSA-N

