
 CHEMBL284860

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.8733    0.9188   -1.4677 C   0  0  0  0  0
    2.3855    1.0633   -1.4327 C   0  0  0  0  0
    2.9067    1.1583    0.0020 C   0  0  0  0  0
    4.3585    1.3032    0.0379 N   0  0  0  0  0
    5.1771    0.1980    0.0399 C   0  0  0  0  0
    6.5347    0.3103    0.0364 C   0  0  0  0  0
    7.2095    1.5595    0.0385 C   0  0  0  0  0
    8.4311    1.6665    0.1064 O   0  0  0  0  0
    6.3369    2.6534   -0.0262 N   0  0  0  0  0
    4.9302    2.5772   -0.0087 C   0  0  0  0  0
    4.2318    3.5961   -0.0318 O   0  0  0  0  0
    6.9398    3.9819   -0.0322 C   0  0  0  0  0
    7.1747    4.4964    1.3900 C   0  0  0  0  0
    7.8088    5.8773    1.3856 C   0  0  0  0  0
    6.9926   -0.9788    0.0143 N   0  0  0  0  0
    5.8908   -1.7954    0.0340 C   0  0  0  0  0
    4.7705   -1.1012    0.0470 N   0  0  0  0  0
    8.3727   -1.4258   -0.0504 C   0  0  0  0  0
    8.8323   -1.5682   -1.4726 C   0  0  0  0  0
    9.6206   -0.6877   -2.1044 C   0  0  0  0  0
    0.5233    0.8483   -2.5023 H   0  0  0  0  0
    0.3861    1.7815   -1.0023 H   0  0  0  0  0
    0.5534    0.0155   -0.9386 H   0  0  0  0  0
    2.6776    1.9562   -1.9979 H   0  0  0  0  0
    2.8416    0.2057   -1.9415 H   0  0  0  0  0
    2.6197    0.2713    0.5795 H   0  0  0  0  0
    2.4498    2.0198    0.5031 H   0  0  0  0  0
    6.2936    4.6781   -0.5795 H   0  0  0  0  0
    7.8921    3.9444   -0.5751 H   0  0  0  0  0
    7.8245    3.8034    1.9375 H   0  0  0  0  0
    6.2251    4.5349    1.9365 H   0  0  0  0  0
    8.7768    5.8629    0.8746 H   0  0  0  0  0
    7.9716    6.2225    2.4115 H   0  0  0  0  0
    7.1636    6.6033    0.8810 H   0  0  0  0  0
    5.9611   -2.8759    0.0277 H   0  0  0  0  0
    8.4349   -2.3946    0.4588 H   0  0  0  0  0
    8.9906   -0.7279    0.5228 H   0  0  0  0  0
    8.5027   -2.4559   -2.0080 H   0  0  0  0  0
    9.9682    0.2201   -1.6171 H   0  0  0  0  0
    9.9189   -0.8445   -3.1367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  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 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL284860

>  <PubChem CID>
44274626

>  <Formula>
C14H20N4O2

>  <Molecular Weight>
276.340000

>  <IUPAC Name>
7-prop-2-enyl-1,3-dipropylpurine-2,6-dione

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC=C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC=C

>  <InChI Std. ID>
InChI=1S/C14H20N4O2/c1-4-7-16-10-15-12-11(16)13(19)18(9-6-3)14(20)17(12)8-5-2/h4,10H,1,5-9H2,2-3H3

>  <InChI Key>
NRUARHUVQRNQPB-UHFFFAOYSA-N

