
 CHEMBL1939017

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.6887   -0.3316    2.2282 C   0  0  0  0  0
    2.6542   -0.1174    0.7214 C   0  0  0  0  0
    3.0676    1.2794    0.3205 C   0  0  0  0  0
    4.3474    1.5149   -0.0130 C   0  0  0  0  0
    4.8032    2.8296   -0.4822 C   0  0  0  0  0
    5.9867    3.0124   -0.7446 O   0  0  0  0  0
    3.8565    3.7925   -0.6267 O   0  0  0  0  0
    2.4993    3.5622   -0.2853 C   0  0  0  0  0
    2.1050    2.3671    0.1997 C   0  0  0  0  0
    0.6603    2.2642    0.5659 C   0  0  0  0  0
    0.1671    1.2937    1.1298 O   0  0  0  0  0
   -0.1087    3.3380    0.2418 N   0  0  0  0  0
    0.4207    4.4689   -0.2727 C   0  0  0  0  0
    1.6707    4.6320   -0.5207 N   0  0  0  0  0
   -0.5252    5.4012   -0.5114 O   0  0  0  0  0
   -0.1000    6.6562   -1.0813 C   0  0  0  0  0
    0.2074    7.6664    0.0243 C   0  0  0  0  0
   -0.9056    7.9030    0.8948 O   0  0  0  0  0
   -1.9711    8.6243    0.2827 C   0  0  0  0  0
   -3.0091    8.9345    1.3432 C   0  0  0  0  0
    2.3574   -1.3469    2.4693 H   0  0  0  0  0
    2.0401    0.3718    2.7582 H   0  0  0  0  0
    3.7061   -0.2120    2.6164 H   0  0  0  0  0
    1.6710   -0.3727    0.3129 H   0  0  0  0  0
    3.3355   -0.8471    0.2622 H   0  0  0  0  0
    5.1145    0.7501    0.0334 H   0  0  0  0  0
   -1.0912    3.3141    0.4646 H   0  0  0  0  0
   -0.9230    7.0019   -1.7129 H   0  0  0  0  0
    0.7644    6.5257   -1.7420 H   0  0  0  0  0
    0.5499    8.6165   -0.4010 H   0  0  0  0  0
    1.0114    7.2791    0.6587 H   0  0  0  0  0
   -2.4340    8.0185   -0.5018 H   0  0  0  0  0
   -1.5939    9.5552   -0.1541 H   0  0  0  0  0
   -3.3674    8.0126    1.8134 H   0  0  0  0  0
   -3.8621    9.4643    0.9097 H   0  0  0  0  0
   -2.5763    9.5512    2.1375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 26  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 27  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 28  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939017

>  <PubChem CID>
57398904

>  <Formula>
C13H16N2O5

>  <Molecular Weight>
280.280000

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

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C13H16N2O5/c1-3-8-7-9(16)20-12-10(8)11(17)14-13(15-12)19-6-5-18-4-2/h7H,3-6H2,1-2H3,(H,14,15,17)

>  <InChI Key>
BWVFNGTUDPWZHM-UHFFFAOYSA-N

