
 CHEMBL3827201

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.0465   -0.7094    2.6501 C   0  0  0  0  0
    3.4071   -0.2433    1.2482 C   0  0  0  0  0
    4.0635    1.1352    1.2720 C   0  0  0  0  0
    4.4003    1.6223   -0.1398 C   0  0  0  0  0
    5.0223    2.9431   -0.1115 N   0  0  0  0  0
    4.2490    4.0783   -0.0623 C   0  0  0  0  0
    4.7994    5.3174    0.0326 C   0  0  0  0  0
    6.1989    5.5449    0.0800 C   0  0  0  0  0
    6.6885    6.6682    0.1456 O   0  0  0  0  0
    6.9459    4.3622    0.0483 N   0  0  0  0  0
    6.4126    3.0600   -0.0464 C   0  0  0  0  0
    7.1446    2.0660   -0.0672 O   0  0  0  0  0
    8.4005    4.4913    0.0694 C   0  0  0  0  0
    8.9712    4.5981   -1.3475 C   0  0  0  0  0
   10.4940    4.7206   -1.3266 C   0  0  0  0  0
   11.0636    4.8312   -2.7320 C   0  0  0  0  0
    3.7327    6.1648    0.0752 N   0  0  0  0  0
    3.7615    7.6057    0.2005 C   0  0  0  0  0
    2.4184    8.2238   -0.1522 C   0  0  0  0  0
    1.2941    7.4161    0.4890 C   0  0  0  0  0
    1.3545    6.0185    0.0276 N   0  0  0  0  0
    2.5775    5.4055    0.0198 C   0  0  0  0  0
    2.8890    4.1256   -0.0852 N   0  0  0  0  0
    0.1209    5.3220    0.0440 C   0  0  0  0  0
   -1.0214    5.8694   -0.5639 C   0  0  0  0  0
   -2.2479    5.1950   -0.5610 C   0  0  0  0  0
   -2.3731    3.9512    0.0519 C   0  0  0  0  0
   -1.2495    3.3731    0.6328 C   0  0  0  0  0
   -0.0215    4.0525    0.6254 C   0  0  0  0  0
   -3.6241    3.4059   -0.0081 O   0  0  0  0  0
   -3.9562    2.3780    0.9338 C   0  0  0  0  0
   -4.2081    2.9723    2.3322 C   0  0  0  0  0
   -4.6966    1.9942    3.3217 N   0  0  0  0  0
   -3.6832    1.0057    3.7225 C   0  0  0  0  0
   -2.5666    1.5729    4.6037 C   0  0  0  0  0
   -3.1341    2.2911    5.8235 C   0  0  0  0  0
   -4.2001    3.3027    5.4169 C   0  0  0  0  0
   -5.2544    2.6627    4.5097 C   0  0  0  0  0
    2.5825   -1.6999    2.6134 H   0  0  0  0  0
    2.3387   -0.0203    3.1221 H   0  0  0  0  0
    3.9370   -0.7741    3.2835 H   0  0  0  0  0
    2.4989   -0.2135    0.6351 H   0  0  0  0  0
    4.0862   -0.9712    0.7895 H   0  0  0  0  0
    4.9775    1.1001    1.8780 H   0  0  0  0  0
    3.3922    1.8524    1.7607 H   0  0  0  0  0
    3.4983    1.6655   -0.7623 H   0  0  0  0  0
    5.0824    0.9124   -0.6218 H   0  0  0  0  0
    8.8377    3.6282    0.5847 H   0  0  0  0  0
    8.6797    5.3793    0.6490 H   0  0  0  0  0
    8.5373    5.4679   -1.8565 H   0  0  0  0  0
    8.6802    3.7166   -1.9322 H   0  0  0  0  0
   10.9305    3.8464   -0.8298 H   0  0  0  0  0
   10.7890    5.6039   -0.7485 H   0  0  0  0  0
   10.8098    3.9494   -3.3290 H   0  0  0  0  0
   12.1543    4.9130   -2.6936 H   0  0  0  0  0
   10.6744    5.7169   -3.2443 H   0  0  0  0  0
    4.0316    7.8257    1.2393 H   0  0  0  0  0
    4.5388    7.9984   -0.4617 H   0  0  0  0  0
    2.3846    9.2660    0.1825 H   0  0  0  0  0
    2.2883    8.2258   -1.2421 H   0  0  0  0  0
    1.3858    7.4410    1.5834 H   0  0  0  0  0
    0.3483    7.9104    0.2443 H   0  0  0  0  0
   -0.9669    6.8189   -1.0888 H   0  0  0  0  0
   -3.1102    5.6464   -1.0451 H   0  0  0  0  0
   -1.2767    2.3912    1.0907 H   0  0  0  0  0
    0.8303    3.5676    1.0963 H   0  0  0  0  0
   -3.2144    1.5745    0.9214 H   0  0  0  0  0
   -4.8890    1.9276    0.5729 H   0  0  0  0  0
   -4.9640    3.7589    2.2001 H   0  0  0  0  0
   -3.3141    3.4958    2.6875 H   0  0  0  0  0
   -3.2470    0.5123    2.8478 H   0  0  0  0  0
   -4.1916    0.2036    4.2742 H   0  0  0  0  0
   -1.9110    0.7585    4.9329 H   0  0  0  0  0
   -1.9411    2.2634    4.0260 H   0  0  0  0  0
   -3.5763    1.5536    6.5048 H   0  0  0  0  0
   -2.3297    2.7922    6.3732 H   0  0  0  0  0
   -4.6840    3.7048    6.3144 H   0  0  0  0  0
   -3.7282    4.1516    4.9081 H   0  0  0  0  0
   -5.8187    1.9203    5.0894 H   0  0  0  0  0
   -5.9928    3.4169    4.2107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  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 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 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 63  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 38 79  1  0  0  0
 38 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827201

>  <PubChem CID>
127045170

>  <Formula>
C29H42N6O3

>  <Molecular Weight>
522.694000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCCC5

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCCC5

>  <InChI Std. ID>
InChI=1S/C29H42N6O3/c1-3-5-17-34-26-25(27(36)35(29(34)37)18-6-4-2)33-20-10-19-32(28(33)30-26)23-11-13-24(14-12-23)38-22-21-31-15-8-7-9-16-31/h11-14H,3-10,15-22H2,1-2H3

>  <InChI Key>
DJMAOAZZXABOFN-UHFFFAOYSA-N

