
 CHEMBL3827859

 67 70  0  0  0  0  0  0  0  0999 V2000
   10.1686   -0.3000   -4.0183 C   0  0  0  0  0
    9.8534    0.6701   -2.8833 C   0  0  0  0  0
    9.9999    0.0933   -1.5347 N   0  0  0  0  0
   11.3422   -0.4585   -1.2695 C   0  0  0  0  0
   12.5039    0.5327   -1.2989 C   0  0  0  0  0
    9.6248    1.0772   -0.4959 C   0  0  0  0  0
    8.1111    1.3409   -0.3780 C   0  0  0  0  0
    7.8519    2.4222    0.5289 O   0  0  0  0  0
    8.1247    3.6879    0.0840 C   0  0  0  0  0
    8.4311    4.6134    1.0827 C   0  0  0  0  0
    8.7386    5.9357    0.7548 C   0  0  0  0  0
    8.7248    6.3535   -0.5811 C   0  0  0  0  0
    8.4012    5.4281   -1.5785 C   0  0  0  0  0
    8.0976    4.1039   -1.2472 C   0  0  0  0  0
    9.0676    7.7782   -0.9386 C   0  0  0  0  0
   10.5853    8.0001   -1.0219 C   0  0  0  0  0
   10.9230    9.3835   -1.3793 N   0  0  0  0  0
   10.9810    9.7331   -2.7963 C   0  0  0  0  0
   11.6999   11.0685   -2.9767 C   0  0  0  0  0
   11.0065   12.1488   -2.1545 C   0  0  0  0  0
   10.6960   11.6797   -0.8214 N   0  0  0  0  0
   10.6506   10.3499   -0.4662 C   0  0  0  0  0
   10.3050   10.2145    0.7973 N   0  0  0  0  0
   10.0884   11.4835    1.2359 C   0  0  0  0  0
   10.3171   12.4090    0.2640 C   0  0  0  0  0
   10.1369   13.8010    0.4614 C   0  0  0  0  0
   10.3126   14.6317   -0.4219 O   0  0  0  0  0
    9.7268   14.1176    1.7628 N   0  0  0  0  0
    9.4540   13.1886    2.7877 C   0  0  0  0  0
    9.0463   13.5517    3.8947 O   0  0  0  0  0
    9.6582   11.8396    2.4910 N   0  0  0  0  0
    9.3865   10.8122    3.4811 C   0  0  0  0  0
    9.5288   15.5264    2.0410 C   0  0  0  0  0
    9.8816    0.1455   -4.9768 H   0  0  0  0  0
    9.6130   -1.2366   -3.9053 H   0  0  0  0  0
   11.2369   -0.5291   -4.0741 H   0  0  0  0  0
    8.8132    0.9800   -3.0304 H   0  0  0  0  0
   10.4647    1.5730   -3.0000 H   0  0  0  0  0
   11.5512   -1.2736   -1.9718 H   0  0  0  0  0
   11.3303   -0.9481   -0.2868 H   0  0  0  0  0
   12.5877    1.0373   -2.2655 H   0  0  0  0  0
   13.4459    0.0028   -1.1227 H   0  0  0  0  0
   12.4063    1.2924   -0.5172 H   0  0  0  0  0
   10.1693    2.0174   -0.6454 H   0  0  0  0  0
    9.9443    0.7134    0.4908 H   0  0  0  0  0
    7.6348    0.4521    0.0535 H   0  0  0  0  0
    7.6070    1.5012   -1.3340 H   0  0  0  0  0
    8.4428    4.3005    2.1236 H   0  0  0  0  0
    8.9861    6.6386    1.5482 H   0  0  0  0  0
    8.3731    5.7323   -2.6221 H   0  0  0  0  0
    7.8289    3.4312   -2.0534 H   0  0  0  0  0
    8.6096    8.4419   -0.1950 H   0  0  0  0  0
    8.5960    8.0440   -1.8932 H   0  0  0  0  0
   11.0189    7.3162   -1.7634 H   0  0  0  0  0
   11.0643    7.7401   -0.0685 H   0  0  0  0  0
    9.9670    9.7870   -3.2116 H   0  0  0  0  0
   11.5242    8.9601   -3.3527 H   0  0  0  0  0
   11.7250   11.3539   -4.0337 H   0  0  0  0  0
   12.7408   10.9678   -2.6416 H   0  0  0  0  0
   10.0565   12.4390   -2.6166 H   0  0  0  0  0
   11.6484   13.0312   -2.0716 H   0  0  0  0  0
    9.0864   11.2397    4.4415 H   0  0  0  0  0
   10.2879   10.2106    3.6320 H   0  0  0  0  0
    8.5765   10.1726    3.1154 H   0  0  0  0  0
    9.2715   15.7218    3.0841 H   0  0  0  0  0
    8.7250   15.9016    1.3990 H   0  0  0  0  0
   10.4469   16.0710    1.7958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 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 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827859

>  <PubChem CID>
46893147

>  <Formula>
C24H34N6O3

>  <Molecular Weight>
454.575000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCOC1=CC=C(C=C1)CCN2CCCN3C2=NC4=C3C(=O)N(C(=O)N4C)C

>  <Isomeric SMILES>
CCN(CC)CCOC1=CC=C(C=C1)CCN2CCCN3C2=NC4=C3C(=O)N(C(=O)N4C)C

>  <InChI Std. ID>
InChI=1S/C24H34N6O3/c1-5-28(6-2)16-17-33-19-10-8-18(9-11-19)12-15-29-13-7-14-30-20-21(25-23(29)30)26(3)24(32)27(4)22(20)31/h8-11H,5-7,12-17H2,1-4H3

>  <InChI Key>
LKZCACKRMPMZHI-UHFFFAOYSA-N

