
 CHEMBL1939034

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.8057   -0.7820   -0.1395 C   0  0  0  0  0
    2.7308   -0.0132    0.7983 C   0  0  0  0  0
    3.0619    1.3683    0.2809 C   0  0  0  0  0
    4.2746    1.6059   -0.2467 C   0  0  0  0  0
    4.6316    2.9046   -0.8335 C   0  0  0  0  0
    5.7584    3.0953   -1.2753 O   0  0  0  0  0
    3.6504    3.8430   -0.8843 O   0  0  0  0  0
    2.3787    3.6277   -0.2918 C   0  0  0  0  0
    2.0909    2.4554    0.3094 C   0  0  0  0  0
    0.7592    2.3823    0.9804 C   0  0  0  0  0
    0.3878    1.4333    1.6605 O   0  0  0  0  0
   -0.0473    3.4664    0.8125 N   0  0  0  0  0
    0.3587    4.5654    0.1428 C   0  0  0  0  0
    1.5191    4.6943   -0.3974 N   0  0  0  0  0
   -0.6037    5.5092    0.1009 O   0  0  0  0  0
   -0.3279    6.7033   -0.6608 C   0  0  0  0  0
    0.3492    7.7565    0.1445 C   0  0  0  0  0
   -0.3667    8.6331    0.8625 N   0  0  0  0  0
    0.5572    9.4682    1.4653 O   0  0  0  0  0
    1.8127    9.0871    1.1100 C   0  0  0  0  0
    1.7362    8.0041    0.2711 C   0  0  0  0  0
    2.9213    9.8815    1.6656 C   0  0  0  0  0
    1.6158   -1.7842    0.2579 H   0  0  0  0  0
    2.2575   -0.8942   -1.1315 H   0  0  0  0  0
    0.8397   -0.2850   -0.2668 H   0  0  0  0  0
    3.6526   -0.6013    0.9062 H   0  0  0  0  0
    2.3131    0.0345    1.8091 H   0  0  0  0  0
    5.0493    0.8480   -0.2990 H   0  0  0  0  0
   -0.9559    3.4591    1.2476 H   0  0  0  0  0
   -1.2987    7.0748   -1.0104 H   0  0  0  0  0
    0.2430    6.4674   -1.5676 H   0  0  0  0  0
    2.5545    7.4668   -0.1860 H   0  0  0  0  0
    3.8683    9.3385    1.5895 H   0  0  0  0  0
    2.7458   10.1094    2.7215 H   0  0  0  0  0
    3.0230   10.8254    1.1214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 32  1  0  0  0
 22 33  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939034

>  <PubChem CID>
57400597

>  <Formula>
C14H13N3O5

>  <Molecular Weight>
303.274000

>  <IUPAC Name>
5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)OCC3=NOC(=C3)C

>  <Isomeric SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)OCC3=NOC(=C3)C

>  <InChI Std. ID>
InChI=1S/C14H13N3O5/c1-3-8-5-10(18)21-13-11(8)12(19)15-14(16-13)20-6-9-4-7(2)22-17-9/h4-5H,3,6H2,1-2H3,(H,15,16,19)

>  <InChI Key>
BXKKIWRXNSTNTE-UHFFFAOYSA-N

