
 CHEMBL275793

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.0333    0.2081    0.1996 C   0  0  0  0  0
    2.4750    0.0695    0.1022 N   0  0  0  0  0
    3.2705    1.1876    0.0400 C   0  0  0  0  0
    4.6192    1.0951   -0.0611 C   0  0  0  0  0
    5.3226   -0.1312   -0.1036 C   0  0  0  0  0
    6.5450   -0.1901   -0.1939 O   0  0  0  0  0
    4.4756   -1.2431   -0.0319 N   0  0  0  0  0
    3.0690   -1.1968    0.0647 C   0  0  0  0  0
    2.3930   -2.2282    0.1141 O   0  0  0  0  0
    5.1243   -2.5391   -0.0664 C   0  0  0  0  0
    5.0688    2.3804   -0.1008 N   0  0  0  0  0
    3.9659    3.2107   -0.0222 C   0  0  0  0  0
    2.8590    2.4835    0.0737 N   0  0  0  0  0
    4.0369    4.6757   -0.0140 C   0  0  0  0  0
    2.9447    5.4108    0.4725 C   0  0  0  0  0
    2.9621    6.8157    0.5141 C   0  0  0  0  0
    1.8720    7.5481    1.0116 C   0  0  0  0  0
    1.9059    8.9429    1.0474 C   0  0  0  0  0
    3.0285    9.6232    0.5851 C   0  0  0  0  0
    4.1200    8.9099    0.0868 C   0  0  0  0  0
    4.1014    7.5062    0.0465 C   0  0  0  0  0
    5.1884    6.7727   -0.4507 C   0  0  0  0  0
    5.1570    5.3739   -0.4808 C   0  0  0  0  0
    0.5321   -0.7620    0.2466 H   0  0  0  0  0
    0.6672    0.7483   -0.6792 H   0  0  0  0  0
    0.7888    0.7723    1.1050 H   0  0  0  0  0
    4.4185   -3.3703   -0.0010 H   0  0  0  0  0
    5.8284   -2.6052    0.7697 H   0  0  0  0  0
    5.6910   -2.6266   -0.9992 H   0  0  0  0  0
    6.0362    2.6675   -0.1525 H   0  0  0  0  0
    2.0661    4.8738    0.8298 H   0  0  0  0  0
    0.9855    7.0335    1.3765 H   0  0  0  0  0
    1.0550    9.4964    1.4357 H   0  0  0  0  0
    3.0556   10.7094    0.6114 H   0  0  0  0  0
    4.9876    9.4599   -0.2707 H   0  0  0  0  0
    6.0712    7.2878   -0.8241 H   0  0  0  0  0
    6.0173    4.8539   -0.8919 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL275793

>  <PubChem CID>
11779897

>  <Formula>
C17H14N4O2

>  <Molecular Weight>
306.325000

>  <IUPAC Name>
1,3-dimethyl-8-naphthalen-2-yl-7H-purine-2,6-dione

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C17H14N4O2/c1-20-15-13(16(22)21(2)17(20)23)18-14(19-15)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,18,19)

>  <InChI Key>
CYJBMSTXLBXFAZ-UHFFFAOYSA-N

