
 CHEMBL3828002

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.1090   -0.6965    2.9856 C   0  0  0  0  0
    3.3368   -0.2179    1.5607 C   0  0  0  0  0
    3.9836    1.1657    1.5320 C   0  0  0  0  0
    4.2039    1.6473    0.0965 C   0  0  0  0  0
    4.8373    2.9615    0.0619 N   0  0  0  0  0
    4.0800    4.1089    0.0924 C   0  0  0  0  0
    4.6530    5.3438    0.0832 C   0  0  0  0  0
    6.0558    5.5537    0.0575 C   0  0  0  0  0
    6.5634    6.6714    0.0326 O   0  0  0  0  0
    6.7851    4.3591    0.0652 N   0  0  0  0  0
    6.2310    3.0621    0.0528 C   0  0  0  0  0
    6.9490    2.0576    0.0346 O   0  0  0  0  0
    8.2400    4.4671    0.0202 C   0  0  0  0  0
    8.7534    4.5040   -1.4224 C   0  0  0  0  0
   10.2773    4.6028   -1.4682 C   0  0  0  0  0
   10.7898    4.6463   -2.8990 C   0  0  0  0  0
    3.6021    6.2092    0.1053 N   0  0  0  0  0
    3.6342    7.6556    0.1306 C   0  0  0  0  0
    2.2803    8.2532   -0.2345 C   0  0  0  0  0
    1.1663    7.5031    0.4904 C   0  0  0  0  0
    1.2375    6.0807    0.1695 N   0  0  0  0  0
    2.4447    5.4626    0.1460 C   0  0  0  0  0
    2.7197    4.1751    0.1353 N   0  0  0  0  0
    0.0370    5.2630    0.3626 C   0  0  0  0  0
   -0.1617    4.8694    1.8316 C   0  0  0  0  0
   -1.4614    4.1293    2.0384 C   0  0  0  0  0
   -1.5109    2.7350    1.9027 C   0  0  0  0  0
   -2.7176    2.0535    2.0664 C   0  0  0  0  0
   -3.8756    2.7629    2.3606 C   0  0  0  0  0
   -3.8489    4.1470    2.4944 C   0  0  0  0  0
   -2.6411    4.8294    2.3315 C   0  0  0  0  0
   -5.0330    2.0576    2.5092 O   0  0  0  0  0
    2.6490   -1.6896    2.9829 H   0  0  0  0  0
    2.4441   -0.0155    3.5264 H   0  0  0  0  0
    4.0544   -0.7615    3.5336 H   0  0  0  0  0
    2.3767   -0.1914    1.0323 H   0  0  0  0  0
    3.9761   -0.9384    1.0373 H   0  0  0  0  0
    4.9426    1.1369    2.0642 H   0  0  0  0  0
    3.3486    1.8813    2.0691 H   0  0  0  0  0
    3.2530    1.6917   -0.4481 H   0  0  0  0  0
    4.8388    0.9314   -0.4389 H   0  0  0  0  0
    8.6877    3.6210    0.5545 H   0  0  0  0  0
    8.5542    5.3751    0.5484 H   0  0  0  0  0
    8.3114    5.3580   -1.9504 H   0  0  0  0  0
    8.4259    3.6030   -1.9559 H   0  0  0  0  0
   10.7214    3.7431   -0.9533 H   0  0  0  0  0
   10.6084    5.5045   -0.9401 H   0  0  0  0  0
   10.4997    3.7445   -3.4474 H   0  0  0  0  0
   11.8822    4.7130   -2.9084 H   0  0  0  0  0
   10.3918    5.5158   -3.4319 H   0  0  0  0  0
    3.9269    7.9462    1.1457 H   0  0  0  0  0
    4.3973    8.0001   -0.5738 H   0  0  0  0  0
    2.2560    9.3188    0.0171 H   0  0  0  0  0
    2.1262    8.1703   -1.3184 H   0  0  0  0  0
    1.2531    7.6471    1.5745 H   0  0  0  0  0
    0.1989    7.9150    0.1805 H   0  0  0  0  0
    0.0831    4.3656   -0.2691 H   0  0  0  0  0
   -0.8362    5.8241    0.0051 H   0  0  0  0  0
   -0.1505    5.7608    2.4718 H   0  0  0  0  0
    0.6721    4.2475    2.1811 H   0  0  0  0  0
   -0.6095    2.1728    1.6663 H   0  0  0  0  0
   -2.7537    0.9729    1.9625 H   0  0  0  0  0
   -4.7494    4.7082    2.7216 H   0  0  0  0  0
   -2.6254    5.9122    2.4336 H   0  0  0  0  0
   -5.7503    2.6800    2.7109 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  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 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828002

>  <PubChem CID>
127043669

>  <Formula>
C24H33N5O3

>  <Molecular Weight>
439.560000

>  <IUPAC Name>
1,3-dibutyl-9-[2-(4-hydroxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)CCC4=CC=C(C=C4)O

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)CCC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C24H33N5O3/c1-3-5-14-28-21-20(22(31)29(24(28)32)15-6-4-2)27-16-7-13-26(23(27)25-21)17-12-18-8-10-19(30)11-9-18/h8-11,30H,3-7,12-17H2,1-2H3

>  <InChI Key>
ATEZNJKGGIGILM-UHFFFAOYSA-N

