
 CHEMBL1672638

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.0119   -1.2824   -0.0741 C   0  0  0  0  0
    2.5742   -0.2653    0.9099 C   0  0  0  0  0
    2.9881    1.0250    0.2416 C   0  0  0  0  0
    4.2629    1.1744   -0.1568 C   0  0  0  0  0
    4.7542    2.4192   -0.7613 C   0  0  0  0  0
    5.9152    2.5041   -1.1438 O   0  0  0  0  0
    3.8700    3.4455   -0.8481 O   0  0  0  0  0
    2.5179    3.3049   -0.4435 C   0  0  0  0  0
    2.0669    2.1420    0.0664 C   0  0  0  0  0
    0.6123    2.1082    0.4053 C   0  0  0  0  0
    0.0236    1.1036    0.7905 O   0  0  0  0  0
   -0.0628    3.2821    0.2384 N   0  0  0  0  0
    0.5161    4.3899   -0.2964 C   0  0  0  0  0
    1.7602    4.4325   -0.6350 N   0  0  0  0  0
   -0.3661    5.6117   -0.5035 C   0  0  0  0  0
   -1.7205    5.3432   -0.1664 O   0  0  0  0  0
   -2.6315    6.3063   -0.5159 C   0  0  0  0  0
   -2.3429    7.5204   -1.1447 C   0  0  0  0  0
   -3.3736    8.4043   -1.4791 C   0  0  0  0  0
   -4.6955    8.0866   -1.1766 C   0  0  0  0  0
   -4.9887    6.8861   -0.5346 C   0  0  0  0  0
   -3.9595    6.0003   -0.2065 C   0  0  0  0  0
    1.7326   -2.1997    0.4545 H   0  0  0  0  0
    2.7575   -1.5489   -0.8314 H   0  0  0  0  0
    1.1249   -0.9050   -0.5910 H   0  0  0  0  0
    3.4476   -0.7192    1.3986 H   0  0  0  0  0
    1.8710   -0.0828    1.7286 H   0  0  0  0  0
    5.0041    0.3900   -0.0525 H   0  0  0  0  0
   -1.0545    3.2852    0.4433 H   0  0  0  0  0
   -0.2666    5.8789   -1.5627 H   0  0  0  0  0
    0.0267    6.4176    0.1281 H   0  0  0  0  0
   -1.3296    7.8157   -1.3967 H   0  0  0  0  0
   -3.1421    9.3416   -1.9794 H   0  0  0  0  0
   -5.4948    8.7745   -1.4402 H   0  0  0  0  0
   -6.0184    6.6366   -0.2924 H   0  0  0  0  0
   -4.1997    5.0639    0.2904 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
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672638

>  <PubChem CID>
53324033

>  <Formula>
C16H14N2O4

>  <Molecular Weight>
298.298000

>  <IUPAC Name>
5-ethyl-2-(phenoxymethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)COC3=CC=CC=C3

>  <Isomeric SMILES>
CCC1=CC(=O)OC2=C1C(=O)NC(=N2)COC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H14N2O4/c1-2-10-8-13(19)22-16-14(10)15(20)17-12(18-16)9-21-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,17,18,20)

>  <InChI Key>
AOSCHBGOTYTUOA-UHFFFAOYSA-N

