
 CHEMBL90298

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.8757    2.9629   -2.3548 C   0  0  0  0  0
    2.4631    1.6102   -1.7916 C   0  0  0  0  0
    2.9098    1.3775   -0.3442 C   0  0  0  0  0
    4.3590    1.3135   -0.1792 N   0  0  0  0  0
    5.0835    2.4456    0.1068 C   0  0  0  0  0
    6.4366    2.4204    0.2102 C   0  0  0  0  0
    7.2099    1.2402    0.0952 C   0  0  0  0  0
    8.4296    1.2375    0.2280 O   0  0  0  0  0
    6.4348    0.1058   -0.1757 N   0  0  0  0  0
    5.0344    0.1010   -0.3629 C   0  0  0  0  0
    4.4304   -0.9319   -0.6683 O   0  0  0  0  0
    7.1344   -1.1716   -0.2852 C   0  0  0  0  0
    7.4754   -1.5707   -1.7252 C   0  0  0  0  0
    8.4728   -0.6405   -2.3991 C   0  0  0  0  0
    6.8115    3.7162    0.4150 N   0  0  0  0  0
    5.6519    4.4658    0.4602 C   0  0  0  0  0
    4.5869    3.7000    0.2899 N   0  0  0  0  0
    5.6724    5.9437    0.6408 C   0  0  0  0  0
    6.2894    6.2702    1.9075 N   0  0  0  0  0
    7.6498    6.4463    2.0129 C   0  0  0  0  0
    8.4118    6.3116    1.0612 O   0  0  0  0  0
    8.1782    6.7985    3.3543 C   0  0  0  0  0
    9.3128    7.6158    3.4272 C   0  0  0  0  0
    9.8600    7.9438    4.6681 C   0  0  0  0  0
    9.2828    7.4471    5.8365 C   0  0  0  0  0
    8.1588    6.6231    5.7676 C   0  0  0  0  0
    7.6039    6.2959    4.5283 C   0  0  0  0  0
    2.4199    3.1175   -3.3378 H   0  0  0  0  0
    3.9602    3.0270   -2.4838 H   0  0  0  0  0
    2.5516    3.7796   -1.7020 H   0  0  0  0  0
    2.8532    0.8181   -2.4404 H   0  0  0  0  0
    1.3689    1.5441   -1.8270 H   0  0  0  0  0
    2.4824    0.4275   -0.0007 H   0  0  0  0  0
    2.5016    2.1532    0.3150 H   0  0  0  0  0
    6.5001   -1.9529    0.1513 H   0  0  0  0  0
    8.0503   -1.1472    0.3169 H   0  0  0  0  0
    6.5652   -1.6214   -2.3325 H   0  0  0  0  0
    7.9042   -2.5802   -1.7089 H   0  0  0  0  0
    8.0579    0.3634   -2.5282 H   0  0  0  0  0
    8.7312   -1.0219   -3.3922 H   0  0  0  0  0
    9.3968   -0.5647   -1.8170 H   0  0  0  0  0
    7.7546    4.0789    0.5149 H   0  0  0  0  0
    4.6520    6.3390    0.6592 H   0  0  0  0  0
    6.2149    6.4223   -0.1812 H   0  0  0  0  0
    5.6833    6.3975    2.7056 H   0  0  0  0  0
    9.7731    7.9959    2.5172 H   0  0  0  0  0
   10.7414    8.5782    4.7224 H   0  0  0  0  0
    9.7175    7.6934    6.8025 H   0  0  0  0  0
    7.7242    6.2239    6.6810 H   0  0  0  0  0
    6.7526    5.6223    4.4957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  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 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  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
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 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 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90298

>  <PubChem CID>
10067676

>  <Formula>
C19H23N5O3

>  <Molecular Weight>
369.425000

>  <IUPAC Name>
N-[(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)methyl]benzamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)CNC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)CNC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H23N5O3/c1-3-10-23-16-15(18(26)24(11-4-2)19(23)27)21-14(22-16)12-20-17(25)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,20,25)(H,21,22)

>  <InChI Key>
AJDXMOPDXIREQH-UHFFFAOYSA-N

