
 CHEMBL3093226

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9700   -0.2650    1.5029 C   0  0  0  0  0
    2.2050    0.2205    0.0807 C   0  0  0  0  0
    2.8369    1.5347    0.0549 N   0  0  0  0  0
    2.0774    2.6809    0.0884 C   0  0  0  0  0
    2.6484    3.9161    0.0855 C   0  0  0  0  0
    4.0505    4.1292    0.0673 C   0  0  0  0  0
    4.5562    5.2478    0.0505 O   0  0  0  0  0
    4.7824    2.9359    0.0732 N   0  0  0  0  0
    4.2306    1.6380    0.0500 C   0  0  0  0  0
    4.9509    0.6352    0.0269 O   0  0  0  0  0
    6.2360    3.0494    0.0416 C   0  0  0  0  0
    6.7619    3.1201   -1.3854 C   0  0  0  0  0
    1.5962    4.7805    0.1055 N   0  0  0  0  0
    1.6263    6.2271    0.1308 C   0  0  0  0  0
    0.2722    6.8220   -0.2389 C   0  0  0  0  0
   -0.8416    6.0716    0.4856 C   0  0  0  0  0
   -0.7676    4.6488    0.1677 N   0  0  0  0  0
    0.4407    4.0307    0.1443 C   0  0  0  0  0
    0.7172    2.7452    0.1289 N   0  0  0  0  0
   -1.9661    3.8295    0.3652 C   0  0  0  0  0
   -2.1787    3.4641    1.8400 C   0  0  0  0  0
   -3.4741    2.7160    2.0401 C   0  0  0  0  0
   -3.5011    1.3161    1.9700 C   0  0  0  0  0
   -4.7028    0.6132    2.0942 C   0  0  0  0  0
   -5.8878    1.3152    2.3148 C   0  0  0  0  0
   -5.8715    2.7102    2.3907 C   0  0  0  0  0
   -4.6725    3.4083    2.2486 C   0  0  0  0  0
   -4.5876   -0.7466    1.9974 O   0  0  0  0  0
   -5.7879   -1.4622    1.7329 C   0  0  0  0  0
    1.5080   -1.2569    1.4948 H   0  0  0  0  0
    1.3077    0.4159    2.0475 H   0  0  0  0  0
    2.9117   -0.3296    2.0578 H   0  0  0  0  0
    1.2579    0.2612   -0.4696 H   0  0  0  0  0
    2.8443   -0.4985   -0.4441 H   0  0  0  0  0
    6.6883    2.1938    0.5553 H   0  0  0  0  0
    6.5465    3.9474    0.5874 H   0  0  0  0  0
    6.4864    2.2250   -1.9526 H   0  0  0  0  0
    7.8530    3.2029   -1.3846 H   0  0  0  0  0
    6.3539    3.9881   -1.9136 H   0  0  0  0  0
    1.9154    6.5185    1.1467 H   0  0  0  0  0
    2.3909    6.5724   -0.5716 H   0  0  0  0  0
    0.2460    7.8881    0.0105 H   0  0  0  0  0
    0.1207    6.7367   -1.3229 H   0  0  0  0  0
   -0.7564    6.2183    1.5694 H   0  0  0  0  0
   -1.8092    6.4812    0.1733 H   0  0  0  0  0
   -1.9115    2.9199   -0.2482 H   0  0  0  0  0
   -2.8374    4.3806   -0.0124 H   0  0  0  0  0
   -2.1869    4.3677    2.4626 H   0  0  0  0  0
   -1.3424    2.8587    2.2116 H   0  0  0  0  0
   -2.5796    0.7617    1.8009 H   0  0  0  0  0
   -6.8373    0.8062    2.4400 H   0  0  0  0  0
   -6.7977    3.2536    2.5597 H   0  0  0  0  0
   -4.6799    4.4946    2.3007 H   0  0  0  0  0
   -5.5186   -2.5047    1.5374 H   0  0  0  0  0
   -6.2926   -1.0756    0.8407 H   0  0  0  0  0
   -6.4544   -1.4482    2.6010 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 28  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 53  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3093226

>  <PubChem CID>
72698084

>  <Formula>
C21H27N5O3

>  <Molecular Weight>
397.479000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)N3CCCN(C3=N2)CCC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CCN1C2=C(C(=O)N(C1=O)CC)N3CCCN(C3=N2)CCC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H27N5O3/c1-4-24-18-17(19(27)25(5-2)21(24)28)26-12-7-11-23(20(26)22-18)13-10-15-8-6-9-16(14-15)29-3/h6,8-9,14H,4-5,7,10-13H2,1-3H3

>  <InChI Key>
AEBWPOSDBZMZEE-UHFFFAOYSA-N

