
 CHEMBL3827623

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.1308    1.8464    1.2823 C   0  0  0  0  0
    2.6471    1.7558    1.2894 C   0  0  0  0  0
    3.2039    1.4865   -0.1100 C   0  0  0  0  0
    4.6607    1.4026   -0.0944 N   0  0  0  0  0
    5.4285    2.5400   -0.1833 C   0  0  0  0  0
    6.7836    2.4976   -0.0996 C   0  0  0  0  0
    7.5172    1.2949    0.0783 C   0  0  0  0  0
    8.7435    1.2633    0.1318 O   0  0  0  0  0
    6.6953    0.1673    0.1913 N   0  0  0  0  0
    5.2870    0.1701    0.1083 C   0  0  0  0  0
    4.6357   -0.8734    0.2157 O   0  0  0  0  0
    7.3538   -1.1226    0.3740 C   0  0  0  0  0
    7.6486   -1.7973   -0.9676 C   0  0  0  0  0
    8.3358   -3.1395   -0.7760 C   0  0  0  0  0
    7.1759    3.7986   -0.2063 N   0  0  0  0  0
    8.5255    4.3159   -0.1440 C   0  0  0  0  0
    8.5988    5.7491   -0.6449 C   0  0  0  0  0
    7.4354    6.5558   -0.0766 C   0  0  0  0  0
    6.1573    5.9369   -0.4688 N   0  0  0  0  0
    6.0416    4.5804   -0.3329 C   0  0  0  0  0
    4.9677    3.8096   -0.3431 N   0  0  0  0  0
    5.0519    6.8234   -0.4888 C   0  0  0  0  0
    5.1043    8.0185   -1.2262 C   0  0  0  0  0
    4.0236    8.9084   -1.2574 C   0  0  0  0  0
    2.8551    8.6303   -0.5526 C   0  0  0  0  0
    2.7732    7.4429    0.1691 C   0  0  0  0  0
    3.8568    6.5521    0.1930 C   0  0  0  0  0
    1.8735    9.5759   -0.6654 O   0  0  0  0  0
    0.7384    9.4225    0.1924 C   0  0  0  0  0
   -0.2437   10.5714   -0.0862 C   0  0  0  0  0
   -1.3961   10.5940    0.8237 N   0  0  0  0  0
   -2.3049   11.7030    0.5236 C   0  0  0  0  0
   -3.5427   11.3455    1.3290 C   0  0  0  0  0
   -3.5438    9.8229    1.3898 C   0  0  0  0  0
   -2.2305    9.3931    0.7495 C   0  0  0  0  0
    0.7592    2.0463    2.2923 H   0  0  0  0  0
    0.6835    0.9099    0.9349 H   0  0  0  0  0
    0.7895    2.6555    0.6288 H   0  0  0  0  0
    2.9600    0.9600    1.9759 H   0  0  0  0  0
    3.0606    2.6915    1.6844 H   0  0  0  0  0
    2.8975    2.2742   -0.8092 H   0  0  0  0  0
    2.7932    0.5460   -0.4953 H   0  0  0  0  0
    6.7204   -1.7738    0.9877 H   0  0  0  0  0
    8.2884   -0.9797    0.9295 H   0  0  0  0  0
    8.2851   -1.1491   -1.5815 H   0  0  0  0  0
    6.7172   -1.9448   -1.5268 H   0  0  0  0  0
    9.2901   -3.0203   -0.2532 H   0  0  0  0  0
    8.5358   -3.6052   -1.7460 H   0  0  0  0  0
    7.7079   -3.8221   -0.1946 H   0  0  0  0  0
    8.8385    4.2526    0.9043 H   0  0  0  0  0
    9.1735    3.6748   -0.7494 H   0  0  0  0  0
    9.5558    6.1988   -0.3594 H   0  0  0  0  0
    8.5465    5.7596   -1.7412 H   0  0  0  0  0
    7.5001    6.5944    1.0194 H   0  0  0  0  0
    7.5392    7.5858   -0.4338 H   0  0  0  0  0
    5.9801    8.2602   -1.8221 H   0  0  0  0  0
    4.0962    9.8212   -1.8430 H   0  0  0  0  0
    1.8825    7.1643    0.7213 H   0  0  0  0  0
    3.7517    5.6375    0.7717 H   0  0  0  0  0
    1.0606    9.4581    1.2405 H   0  0  0  0  0
    0.2431    8.4681   -0.0189 H   0  0  0  0  0
   -0.5650   10.5171   -1.1353 H   0  0  0  0  0
    0.3054   11.5176    0.0078 H   0  0  0  0  0
   -2.5550   11.7454   -0.5444 H   0  0  0  0  0
   -1.8931   12.6709    0.8264 H   0  0  0  0  0
   -3.4731   11.7554    2.3437 H   0  0  0  0  0
   -4.4561   11.7369    0.8706 H   0  0  0  0  0
   -3.6035    9.4897    2.4321 H   0  0  0  0  0
   -4.3991    9.4004    0.8523 H   0  0  0  0  0
   -1.7888    8.5501    1.2905 H   0  0  0  0  0
   -2.4084    9.0874   -0.2892 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
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 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827623

>  <PubChem CID>
127045631

>  <Formula>
C26H36N6O3

>  <Molecular Weight>
480.613000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCC5

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCC5

>  <InChI Std. ID>
InChI=1S/C26H36N6O3/c1-3-12-31-23-22(24(33)32(13-4-2)26(31)34)30-17-7-16-29(25(30)27-23)20-8-10-21(11-9-20)35-19-18-28-14-5-6-15-28/h8-11H,3-7,12-19H2,1-2H3

>  <InChI Key>
ABDRPDMPTGJLDQ-UHFFFAOYSA-N

