
 CHEMBL1939046

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.8766    6.0854   -5.8024 C   0  0  0  0  0
    1.5276    5.7197   -5.2076 C   0  0  0  0  0
    1.6036    5.5838   -3.7464 C   0  0  0  0  0
    1.6496    5.4826   -2.5501 C   0  0  0  0  0
    1.6923    5.3741   -1.0858 C   0  0  0  0  0
    3.0425    5.1561   -0.6394 O   0  0  0  0  0
    3.7955    6.2504   -0.3971 C   0  0  0  0  0
    3.3549    7.4573   -0.4403 N   0  0  0  0  0
    4.2579    8.4640   -0.2009 C   0  0  0  0  0
    5.5670    8.2848    0.0664 C   0  0  0  0  0
    6.4361    9.4443    0.2300 C   0  0  0  0  0
    5.8875   10.6699    0.2042 C   0  0  0  0  0
    4.4530   10.8784   -0.0323 C   0  0  0  0  0
    3.9885   12.0122   -0.0431 O   0  0  0  0  0
    3.7037    9.7692   -0.2635 O   0  0  0  0  0
    7.9373    9.3109    0.3687 C   0  0  0  0  0
    8.5992    9.1161   -1.0027 C   0  0  0  0  0
   10.1215    8.9739   -0.9212 C   0  0  0  0  0
   10.5794    7.7012   -0.2028 C   0  0  0  0  0
   11.9255    7.3915   -0.8358 C   0  0  0  0  0
   11.6803    7.6797   -2.3063 C   0  0  0  0  0
   10.7746    8.9077   -2.3146 C   0  0  0  0  0
    6.0168    6.8639    0.1710 C   0  0  0  0  0
    7.1519    6.5267    0.4881 O   0  0  0  0  0
    5.0720    5.9232   -0.0988 N   0  0  0  0  0
    2.7965    6.1886   -6.8893 H   0  0  0  0  0
    3.6256    5.3154   -5.5878 H   0  0  0  0  0
    3.2446    7.0341   -5.3966 H   0  0  0  0  0
    1.1775    4.7802   -5.6493 H   0  0  0  0  0
    0.7947    6.4913   -5.4684 H   0  0  0  0  0
    1.1135    4.5008   -0.7661 H   0  0  0  0  0
    1.2382    6.2429   -0.5965 H   0  0  0  0  0
    6.4739   11.5758    0.3084 H   0  0  0  0  0
    8.2020    8.5174    1.0730 H   0  0  0  0  0
    8.3486   10.2242    0.8210 H   0  0  0  0  0
    8.3626    9.9824   -1.6354 H   0  0  0  0  0
    8.1758    8.2399   -1.5097 H   0  0  0  0  0
   10.5324    9.8460   -0.3948 H   0  0  0  0  0
    9.8838    6.8735   -0.3857 H   0  0  0  0  0
   10.6601    7.8436    0.8791 H   0  0  0  0  0
   12.6981    8.0603   -0.4392 H   0  0  0  0  0
   12.2395    6.3586   -0.6616 H   0  0  0  0  0
   12.6087    7.8446   -2.8608 H   0  0  0  0  0
   11.1576    6.8345   -2.7703 H   0  0  0  0  0
   11.3702    9.8131   -2.4821 H   0  0  0  0  0
   10.0458    8.8463   -3.1300 H   0  0  0  0  0
    5.3351    4.9517   -0.0522 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  3  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7 25  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 23  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 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939046

>  <PubChem CID>
24953857

>  <Formula>
C19H22N2O4

>  <Molecular Weight>
342.395000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCC3CCCC3)C(=O)N1

>  <Isomeric SMILES>
CCC#CCOC1=NC2=C(C(=CC(=O)O2)CCC3CCCC3)C(=O)N1

>  <InChI Std. ID>
InChI=1S/C19H22N2O4/c1-2-3-6-11-24-19-20-17(23)16-14(10-9-13-7-4-5-8-13)12-15(22)25-18(16)21-19/h12-13H,2,4-5,7-11H2,1H3,(H,20,21,23)

>  <InChI Key>
AKNPQHAANMCYGO-UHFFFAOYSA-N

