
 CHEMBL1672755

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.9936   -0.3822    1.5664 C   0  0  0  0  0
    2.3321    0.0296    0.1389 C   0  0  0  0  0
    2.8708    1.4388    0.0535 C   0  0  0  0  0
    4.1968    1.6380   -0.0540 C   0  0  0  0  0
    4.7892    2.9835   -0.1371 C   0  0  0  0  0
    6.0030    3.1216   -0.2284 O   0  0  0  0  0
    3.9319    4.0435   -0.1022 O   0  0  0  0  0
    2.5485    3.8255   -0.0112 C   0  0  0  0  0
    1.9947    2.6033    0.0606 C   0  0  0  0  0
    0.4972    2.5568    0.1335 C   0  0  0  0  0
   -0.1476    1.5144    0.1733 O   0  0  0  0  0
   -0.1522    3.7663    0.1476 N   0  0  0  0  0
    0.4527    4.9848    0.0757 C   0  0  0  0  0
   -0.4150    6.3998    0.0845 S   0  0  0  0  0
    1.8101    4.9729   -0.0052 N   0  0  0  0  0
    1.6065   -1.4061    1.5795 H   0  0  0  0  0
    1.2381    0.2689    2.0156 H   0  0  0  0  0
    2.8841   -0.3527    2.2037 H   0  0  0  0  0
    1.4695   -0.1026   -0.5223 H   0  0  0  0  0
    3.0817   -0.6775   -0.2423 H   0  0  0  0  0
    4.9096    0.8210   -0.0738 H   0  0  0  0  0
   -1.1610    3.7322    0.1980 H   0  0  0  0  0
    2.2963    5.8621   -0.0618 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 15  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 22  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672755

>  <PubChem CID>
53322689

>  <Formula>
C9H8N2O3S

>  <Molecular Weight>
224.234000

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

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C9H8N2O3S/c1-2-4-3-5(12)14-8-6(4)7(13)10-9(15)11-8/h3H,2H2,1H3,(H2,10,11,13,15)

>  <InChI Key>
AGWCOWNJAYMSIC-UHFFFAOYSA-N

