
 CHEMBL1939047

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.0557    5.9895   -5.7855 C   0  0  0  0  0
    1.6773    5.6571   -5.2341 C   0  0  0  0  0
    1.7061    5.5251   -3.7721 C   0  0  0  0  0
    1.7222    5.4270   -2.5734 C   0  0  0  0  0
    1.7433    5.3239   -1.1092 C   0  0  0  0  0
    3.0897    5.1165   -0.6465 O   0  0  0  0  0
    3.8384    6.2172   -0.4204 C   0  0  0  0  0
    3.3919    7.4213   -0.4780 N   0  0  0  0  0
    4.2880    8.4350   -0.2453 C   0  0  0  0  0
    5.6004    8.2662    0.0171 C   0  0  0  0  0
    6.4568    9.4320    0.1962 C   0  0  0  0  0
    5.8988   10.6534    0.1651 C   0  0  0  0  0
    4.4651   10.8515   -0.0847 C   0  0  0  0  0
    3.9934   11.9822   -0.1060 O   0  0  0  0  0
    3.7233    9.7356   -0.3067 O   0  0  0  0  0
    7.9529    9.3099    0.3796 C   0  0  0  0  0
    8.6697    9.1646   -0.9677 C   0  0  0  0  0
   10.1667    8.9805   -0.7627 C   0  0  0  0  0
   10.6608    7.5511   -0.4106 C   0  0  0  0  0
   11.8818    7.8297   -1.3108 C   0  0  0  0  0
   11.0052    8.8509   -2.0626 C   0  0  0  0  0
    6.0661    6.8490    0.1005 C   0  0  0  0  0
    7.2196    6.5210    0.3552 O   0  0  0  0  0
    5.1176    5.9000   -0.1234 N   0  0  0  0  0
    3.0150    6.0892   -6.8749 H   0  0  0  0  0
    3.7791    5.2036   -5.5426 H   0  0  0  0  0
    3.4318    6.9313   -5.3714 H   0  0  0  0  0
    1.3219    4.7254   -5.6851 H   0  0  0  0  0
    0.9740    6.4459   -5.5213 H   0  0  0  0  0
    1.1662    4.4481   -0.7942 H   0  0  0  0  0
    1.2787    6.1919   -0.6289 H   0  0  0  0  0
    6.4758   11.5636    0.2842 H   0  0  0  0  0
    8.2108    8.5017    1.0708 H   0  0  0  0  0
    8.3380   10.2120    0.8764 H   0  0  0  0  0
    8.4977   10.0697   -1.5643 H   0  0  0  0  0
    8.2568    8.3269   -1.5426 H   0  0  0  0  0
   10.5858    9.7467   -0.0941 H   0  0  0  0  0
   10.0208    6.7428   -0.7837 H   0  0  0  0  0
   10.8818    7.3708    0.6443 H   0  0  0  0  0
   12.7280    8.2806   -0.7801 H   0  0  0  0  0
   12.2404    6.9849   -1.9039 H   0  0  0  0  0
   11.5152    9.7613   -2.3889 H   0  0  0  0  0
   10.4641    8.4222   -2.9143 H   0  0  0  0  0
    5.3912    4.9310   -0.0901 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  3  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
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 13 14  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
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 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
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 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
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 22 23  2  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939047

>  <PubChem CID>
24953854

>  <Formula>
C18H20N2O4

>  <Molecular Weight>
328.368000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCC3CCC3)C(=O)N1

>  <Isomeric SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCC3CCC3)C(=O)N1

>  <InChI Std. ID>
InChI=1S/C18H20N2O4/c1-2-3-4-10-23-18-19-16(22)15-13(9-8-12-6-5-7-12)11-14(21)24-17(15)20-18/h11-12H,2,5-10H2,1H3,(H,19,20,22)

>  <InChI Key>
MGJXFBLDBRUPRX-UHFFFAOYSA-N

