
 Flufylline

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9608   -1.0736    3.7103 C   0  0  0  0  0
    3.2386   -1.1079    3.0215 N   0  0  0  0  0
    3.6052   -2.2237    2.3079 C   0  0  0  0  0
    4.7996   -2.3086    1.6538 C   0  0  0  0  0
    5.7436   -1.2428    1.6458 C   0  0  0  0  0
    6.8171   -1.2946    1.0519 O   0  0  0  0  0
    5.3236   -0.1287    2.3844 N   0  0  0  0  0
    4.1093   -0.0200    3.0884 C   0  0  0  0  0
    3.8301    0.9922    3.7372 O   0  0  0  0  0
    6.2540    0.9820    2.4512 C   0  0  0  0  0
    4.8133   -3.5653    1.1110 N   0  0  0  0  0
    3.6269   -4.1623    1.4640 C   0  0  0  0  0
    2.8690   -3.3607    2.1813 N   0  0  0  0  0
    5.8810   -4.2255    0.3781 C   0  0  0  0  0
    5.4865   -4.5436   -1.0742 C   0  0  0  0  0
    6.4933   -5.2079   -1.9213 N   0  0  0  0  0
    6.9027   -6.5167   -1.4007 C   0  0  0  0  0
    7.7709   -7.2556   -2.4215 C   0  0  0  0  0
    8.9522   -6.4252   -2.9395 C   0  0  0  0  0
    8.5374   -4.9865   -3.2640 C   0  0  0  0  0
    7.6626   -4.3604   -2.1754 C   0  0  0  0  0
   10.1189   -6.4239   -1.9498 C   0  0  0  0  0
    9.9423   -6.3841   -0.7329 O   0  0  0  0  0
   11.5216   -6.3784   -2.4645 C   0  0  0  0  0
   11.9013   -6.9634   -3.6803 C   0  0  0  0  0
   13.2295   -6.8843   -4.1108 C   0  0  0  0  0
   14.1722   -6.2303   -3.3260 C   0  0  0  0  0
   13.8164   -5.6590   -2.1109 C   0  0  0  0  0
   12.4911   -5.7370   -1.6763 C   0  0  0  0  0
   15.4418   -6.1572   -3.7450 F   0  0  0  0  0
    1.8441   -0.1674    4.3104 H   0  0  0  0  0
    1.8839   -1.9408    4.3740 H   0  0  0  0  0
    1.1573   -1.1074    2.9678 H   0  0  0  0  0
    5.8124    1.8774    2.8953 H   0  0  0  0  0
    6.6070    1.2276    1.4443 H   0  0  0  0  0
    7.1154    0.6749    3.0535 H   0  0  0  0  0
    3.3724   -5.1751    1.1774 H   0  0  0  0  0
    6.1097   -5.1402    0.9364 H   0  0  0  0  0
    6.7689   -3.5923    0.4117 H   0  0  0  0  0
    5.1671   -3.6181   -1.5721 H   0  0  0  0  0
    4.5888   -5.1764   -1.0721 H   0  0  0  0  0
    6.0164   -7.1334   -1.2065 H   0  0  0  0  0
    7.4368   -6.4210   -0.4490 H   0  0  0  0  0
    8.1272   -8.1960   -1.9832 H   0  0  0  0  0
    7.1399   -7.5299   -3.2777 H   0  0  0  0  0
    9.2782   -6.9021   -3.8669 H   0  0  0  0  0
    9.4191   -4.3548   -3.4257 H   0  0  0  0  0
    7.9766   -4.9880   -4.2083 H   0  0  0  0  0
    8.2517   -4.2001   -1.2647 H   0  0  0  0  0
    7.3396   -3.3740   -2.5300 H   0  0  0  0  0
   11.1977   -7.5082   -4.3014 H   0  0  0  0  0
   13.5364   -7.3354   -5.0499 H   0  0  0  0  0
   14.5698   -5.1602   -1.5089 H   0  0  0  0  0
   12.2159   -5.2928   -0.7210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
Flufylline

>  <PubChem CID>
71255

>  <Formula>
C21H24FN5O3

>  <Molecular Weight>
413.453000

>  <IUPAC Name>
7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3

>  <InChI Key>
PMEYQPKJAPXGPS-UHFFFAOYSA-N

