
 CHEMBL3827583

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.9910   -0.2531    1.5254 C   0  0  0  0  0
    2.2441    0.2091    0.0984 C   0  0  0  0  0
    2.8592    1.5309    0.0589 N   0  0  0  0  0
    2.0847    2.6672    0.0734 C   0  0  0  0  0
    2.6391    3.9104    0.0627 C   0  0  0  0  0
    4.0385    4.1411    0.0493 C   0  0  0  0  0
    4.5294    5.2661    0.0197 O   0  0  0  0  0
    4.7859    2.9577    0.0776 N   0  0  0  0  0
    4.2515    1.6522    0.0677 C   0  0  0  0  0
    4.9851    0.6590    0.0686 O   0  0  0  0  0
    6.2384    3.0889    0.0609 C   0  0  0  0  0
    6.7831    3.1233   -1.3603 C   0  0  0  0  0
    1.5757    4.7606    0.0759 N   0  0  0  0  0
    1.5871    6.2072    0.1043 C   0  0  0  0  0
    0.2233    6.7877   -0.2521 C   0  0  0  0  0
   -0.8779    6.0161    0.4699 C   0  0  0  0  0
   -0.7868    4.5978    0.1365 N   0  0  0  0  0
    0.4292    3.9970    0.1144 C   0  0  0  0  0
    0.7230    2.7136    0.1061 N   0  0  0  0  0
   -1.9752    3.7610    0.3254 C   0  0  0  0  0
   -2.1802    3.3747    1.7955 C   0  0  0  0  0
   -3.4493    2.5801    1.9904 C   0  0  0  0  0
   -3.4287    1.1818    1.8968 C   0  0  0  0  0
   -4.6056    0.4477    2.0498 C   0  0  0  0  0
   -5.8038    1.1086    2.2903 C   0  0  0  0  0
   -5.8466    2.4960    2.3816 C   0  0  0  0  0
   -4.6685    3.2309    2.2301 C   0  0  0  0  0
   -6.9301    0.3527    2.4296 O   0  0  0  0  0
    1.5421   -1.2509    1.5282 H   0  0  0  0  0
    1.3105    0.4289    2.0461 H   0  0  0  0  0
    2.9238   -0.2947    2.0973 H   0  0  0  0  0
    1.3059    0.2280   -0.4682 H   0  0  0  0  0
    2.9010   -0.5112   -0.4021 H   0  0  0  0  0
    6.6936    2.2548    0.6064 H   0  0  0  0  0
    6.5312    4.0066    0.5835 H   0  0  0  0  0
    6.5364    2.2033   -1.8999 H   0  0  0  0  0
    7.8720    3.2308   -1.3471 H   0  0  0  0  0
    6.3633    3.9632   -1.9236 H   0  0  0  0  0
    1.8811    6.4992    1.1186 H   0  0  0  0  0
    2.3422    6.5635   -0.6030 H   0  0  0  0  0
    0.1847    7.8508    0.0082 H   0  0  0  0  0
    0.0674    6.7114   -1.3360 H   0  0  0  0  0
   -0.7892    6.1522    1.5549 H   0  0  0  0  0
   -1.8519    6.4167    0.1667 H   0  0  0  0  0
   -1.9086    2.8603   -0.2998 H   0  0  0  0  0
   -2.8547    4.3048   -0.0432 H   0  0  0  0  0
   -2.2187    4.2725    2.4253 H   0  0  0  0  0
   -1.3254    2.7943    2.1651 H   0  0  0  0  0
   -2.4954    0.6571    1.7017 H   0  0  0  0  0
   -4.5872   -0.6360    1.9786 H   0  0  0  0  0
   -6.7790    3.0193    2.5667 H   0  0  0  0  0
   -4.7073    4.3157    2.2987 H   0  0  0  0  0
   -7.6820    0.9455    2.5899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  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 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  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 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
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 26 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827583

>  <PubChem CID>
127043662

>  <Formula>
C20H25N5O3

>  <Molecular Weight>
383.452000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H25N5O3/c1-3-23-17-16(18(27)24(4-2)20(23)28)25-12-5-11-22(19(25)21-17)13-10-14-6-8-15(26)9-7-14/h6-9,26H,3-5,10-13H2,1-2H3

>  <InChI Key>
ZHLYQXBGJXSGGA-UHFFFAOYSA-N

