
 CHEMBL346676

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.3823    0.5498   -1.3379 C   0  0  0  0  0
    2.3533    1.8702   -0.5817 C   0  0  0  0  0
    3.1689    1.8521    0.7144 C   0  0  0  0  0
    4.6059    1.7141    0.4965 N   0  0  0  0  0
    5.3911    2.8144    0.2393 C   0  0  0  0  0
    6.7273    2.6945    0.0355 C   0  0  0  0  0
    7.4243    1.4644    0.0543 C   0  0  0  0  0
    8.6317    1.3896   -0.1557 O   0  0  0  0  0
    6.5909    0.3753    0.3162 N   0  0  0  0  0
    5.1994    0.4476    0.5303 C   0  0  0  0  0
    4.5381   -0.5759    0.7253 O   0  0  0  0  0
    7.2015   -0.9514    0.3184 C   0  0  0  0  0
    7.0712   -1.6864   -1.0196 C   0  0  0  0  0
    7.8713   -1.0533   -2.1456 C   0  0  0  0  0
    7.5455   -2.9563   -0.8470 F   0  0  0  0  0
    7.1840    3.9596   -0.1706 N   0  0  0  0  0
    6.0954    4.8033   -0.0936 C   0  0  0  0  0
    4.9918    4.1149    0.1603 N   0  0  0  0  0
    6.2303    6.2857   -0.2195 C   0  0  0  0  0
    7.2210    6.7308   -1.2949 C   0  0  0  0  0
    6.8962    8.2046   -1.4882 C   0  0  0  0  0
    5.3959    8.3281   -1.2306 C   0  0  0  0  0
    4.9443    6.9815   -0.6645 C   0  0  0  0  0
    1.7041    0.5918   -2.1961 H   0  0  0  0  0
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    2.8189    1.0367    1.3586 H   0  0  0  0  0
    2.9913    2.7808    1.2707 H   0  0  0  0  0
    6.7302   -1.5607    1.0994 H   0  0  0  0  0
    8.2592   -0.8823    0.5993 H   0  0  0  0  0
    6.0214   -1.7721   -1.3184 H   0  0  0  0  0
    8.9262   -0.9581   -1.8676 H   0  0  0  0  0
    7.4853   -0.0657   -2.4129 H   0  0  0  0  0
    7.8343   -1.6890   -3.0361 H   0  0  0  0  0
    8.1454    4.2241   -0.3439 H   0  0  0  0  0
    6.5418    6.6910    0.7526 H   0  0  0  0  0
    7.0605    6.1847   -2.2335 H   0  0  0  0  0
    8.2640    6.5826   -0.9962 H   0  0  0  0  0
    7.4467    8.8077   -0.7561 H   0  0  0  0  0
    7.1766    8.5589   -2.4848 H   0  0  0  0  0
    5.2002    9.1387   -0.5200 H   0  0  0  0  0
    4.8517    8.5620   -2.1517 H   0  0  0  0  0
    4.2340    7.1048    0.1598 H   0  0  0  0  0
    4.4350    6.4090   -1.4505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 18  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 12 32  1  0  0  0
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 13 33  1  0  0  0
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 14 35  1  0  0  0
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 17 19  1  0  0  0
 19 23  1  0  0  0
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 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346676

>  <PubChem CID>
10782088

>  <Formula>
C16H23FN4O2

>  <Molecular Weight>
322.384000

>  <IUPAC Name>
8-cyclopentyl-1-(2-fluoropropyl)-3-propyl-7H-purine-2,6-dione

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CC(C)F)NC(=N2)C3CCCC3

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CC(C)F)NC(=N2)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C16H23FN4O2/c1-3-8-20-14-12(15(22)21(16(20)23)9-10(2)17)18-13(19-14)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,19)

>  <InChI Key>
CUKFVHUCWRAPGZ-UHFFFAOYSA-N

