
 CHEMBL1672746

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.2638   -0.5817    1.4823 C   0  0  0  0  0
    2.4730   -0.0462    0.0720 C   0  0  0  0  0
    2.9221    1.3970    0.0619 C   0  0  0  0  0
    4.2341    1.6745   -0.0259 C   0  0  0  0  0
    4.7409    3.0526   -0.0691 C   0  0  0  0  0
    5.9464    3.2647   -0.1281 O   0  0  0  0  0
    3.8149    4.0465   -0.0487 O   0  0  0  0  0
    2.4248    3.7750    0.0349 C   0  0  0  0  0
    1.9753    2.5049    0.0972 C   0  0  0  0  0
    0.4948    2.3500    0.2024 C   0  0  0  0  0
   -0.0741    1.2755    0.3626 O   0  0  0  0  0
   -0.2282    3.5016    0.1264 N   0  0  0  0  0
    0.3548    4.7325    0.0898 C   0  0  0  0  0
    1.6337    4.8987    0.0406 N   0  0  0  0  0
   -0.6003    5.9096    0.0644 C   0  0  0  0  0
   -0.9023    6.3168   -1.3652 C   0  0  0  0  0
   -1.7867    5.5753    0.6584 F   0  0  0  0  0
    1.9165   -1.6197    1.4424 H   0  0  0  0  0
    1.5235    0.0014    2.0394 H   0  0  0  0  0
    3.2012   -0.5656    2.0502 H   0  0  0  0  0
    1.5751   -0.1867   -0.5375 H   0  0  0  0  0
    3.2328   -0.6723   -0.4145 H   0  0  0  0  0
    4.9937    0.9029   -0.0652 H   0  0  0  0  0
   -1.2310    3.4217    0.2377 H   0  0  0  0  0
   -0.1671    6.7432    0.6251 H   0  0  0  0  0
   -1.3830    5.4973   -1.9109 H   0  0  0  0  0
    0.0085    6.5976   -1.9036 H   0  0  0  0  0
   -1.5953    7.1639   -1.3789 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 23  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 24  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672746

>  <PubChem CID>
53318740

>  <Formula>
C11H11FN2O3

>  <Molecular Weight>
238.218000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C11H11FN2O3/c1-3-6-4-7(15)17-11-8(6)10(16)13-9(14-11)5(2)12/h4-5H,3H2,1-2H3,(H,13,14,16)

>  <InChI Key>
AJKUHQWTPIKCLG-UHFFFAOYSA-N

