
 SMR000016478

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.8320   -0.5056    1.2751 C   0  0  0  0  0
    2.5319    0.1185    0.0658 C   0  0  0  0  0
    1.5381    0.2580   -1.0892 C   0  0  0  0  0
    3.1671    1.4645    0.4628 C   0  0  0  0  0
    3.9389    2.1216   -0.6817 C   0  0  0  0  0
    4.6340    3.3348   -0.2865 N   0  0  0  0  0
    5.9843    3.4855   -0.0070 C   0  0  0  0  0
    6.2841    4.7721    0.1157 N   0  0  0  0  0
    5.1065    5.4323   -0.0060 C   0  0  0  0  0
    4.0691    4.5841   -0.2282 C   0  0  0  0  0
    2.7272    5.0334   -0.3732 C   0  0  0  0  0
    1.7816    4.2786   -0.5823 O   0  0  0  0  0
    2.5950    6.4214   -0.2486 N   0  0  0  0  0
    3.6519    7.3308   -0.0479 C   0  0  0  0  0
    3.4504    8.5468    0.0164 O   0  0  0  0  0
    4.9341    6.7945    0.0712 N   0  0  0  0  0
    6.0845    7.6608    0.2613 C   0  0  0  0  0
    1.2449    6.9437   -0.3437 C   0  0  0  0  0
    6.9791    2.3579    0.1229 C   0  0  0  0  0
    7.5999    2.3207    1.4580 N   0  0  0  0  0
    6.6778    1.8579    2.5176 C   0  0  0  0  0
    6.4214    0.3358    2.5374 C   0  0  0  0  0
    7.6832   -0.4009    2.5435 N   0  0  0  0  0
    8.6045   -0.0119    1.4726 C   0  0  0  0  0
    8.8375    1.5103    1.4786 C   0  0  0  0  0
    7.8226   -1.4959    3.3975 C   0  0  0  0  0
    6.8294   -1.9720    3.9534 O   0  0  0  0  0
    9.1436   -2.0488    3.6509 C   0  0  0  0  0
    9.5014   -3.2772    4.1814 C   0  0  0  0  0
   10.9110   -3.2839    4.3018 C   0  0  0  0  0
   11.3341   -2.0531    3.8630 C   0  0  0  0  0
   10.2754   -1.2933    3.4838 O   0  0  0  0  0
    2.5347   -0.6465    2.1028 H   0  0  0  0  0
    1.4161   -1.4859    1.0202 H   0  0  0  0  0
    1.0111    0.1279    1.6295 H   0  0  0  0  0
    3.3302   -0.5650   -0.2499 H   0  0  0  0  0
    0.7657    0.9997   -0.8613 H   0  0  0  0  0
    1.0413   -0.6972   -1.2929 H   0  0  0  0  0
    2.0409    0.5605   -2.0127 H   0  0  0  0  0
    3.8438    1.3022    1.3089 H   0  0  0  0  0
    2.3893    2.1451    0.8305 H   0  0  0  0  0
    3.2725    2.3973   -1.5059 H   0  0  0  0  0
    4.6709    1.4281   -1.1056 H   0  0  0  0  0
    5.7969    8.7142    0.3165 H   0  0  0  0  0
    6.7688    7.5311   -0.5823 H   0  0  0  0  0
    6.5915    7.3869    1.1919 H   0  0  0  0  0
    1.2068    8.0347   -0.3126 H   0  0  0  0  0
    0.6583    6.5449    0.4906 H   0  0  0  0  0
    0.7906    6.5994   -1.2783 H   0  0  0  0  0
    7.7531    2.5601   -0.6291 H   0  0  0  0  0
    6.5452    1.3898   -0.1373 H   0  0  0  0  0
    5.7238    2.3950    2.4748 H   0  0  0  0  0
    7.1240    2.1390    3.4808 H   0  0  0  0  0
    5.8168    0.0878    3.4152 H   0  0  0  0  0
    5.8618    0.0178    1.6509 H   0  0  0  0  0
    9.5529   -0.5458    1.5083 H   0  0  0  0  0
    8.1333   -0.3141    0.5290 H   0  0  0  0  0
    9.3898    1.7715    2.3913 H   0  0  0  0  0
    9.4930    1.7910    0.6456 H   0  0  0  0  0
    8.8091   -4.0619    4.4570 H   0  0  0  0  0
   11.5382   -4.0793    4.6792 H   0  0  0  0  0
   12.3035   -1.5823    3.7746 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
SMR000016478

>  <PubChem CID>
4894361

>  <Formula>
C22H30N6O4

>  <Molecular Weight>
442.520000

>  <IUPAC Name>
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4=CC=CO4

>  <Isomeric SMILES>
CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3

>  <InChI Key>
AGUUKKXWABRVBZ-UHFFFAOYSA-N

