
 Oprea1_100136

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.4987   -0.2069   -0.2769 C   0  0  0  0  0
    1.9331   -0.2545   -0.1179 N   0  0  0  0  0
    2.6823   -1.3971   -0.0210 C   0  0  0  0  0
    3.9737   -0.9742   -0.0225 C   0  0  0  0  0
    4.0636    0.3789   -0.0910 N   0  0  0  0  0
    2.8119    0.8185   -0.1005 C   0  0  0  0  0
    2.4358    2.2341   -0.1263 C   0  0  0  0  0
    3.0740    3.0986   -1.0255 C   0  0  0  0  0
    2.7408    4.4541   -1.0677 C   0  0  0  0  0
    1.7741    4.9608   -0.2015 C   0  0  0  0  0
    1.1478    4.1159    0.7132 C   0  0  0  0  0
    1.4813    2.7596    0.7555 C   0  0  0  0  0
    5.0289   -1.8517    0.0427 N   0  0  0  0  0
    4.7762   -3.2230    0.1150 C   0  0  0  0  0
    5.6935   -4.0458    0.1866 O   0  0  0  0  0
    3.4265   -3.6262    0.1054 N   0  0  0  0  0
    2.3203   -2.7694    0.0586 C   0  0  0  0  0
    1.1552   -3.1573    0.0923 O   0  0  0  0  0
    3.1306   -5.0435    0.1860 C   0  0  0  0  0
    6.3912   -1.3493    0.0453 C   0  0  0  0  0
    0.1784   -1.0338   -0.9151 H   0  0  0  0  0
    0.2059    0.7259   -0.7631 H   0  0  0  0  0
    0.0420   -0.2853    0.7125 H   0  0  0  0  0
    3.8403    2.7140   -1.6963 H   0  0  0  0  0
    3.2425    5.1136   -1.7713 H   0  0  0  0  0
    1.5190    6.0171   -0.2303 H   0  0  0  0  0
    0.4079    4.5157    1.4021 H   0  0  0  0  0
    1.0033    2.1247    1.4972 H   0  0  0  0  0
    4.0256   -5.6681    0.1407 H   0  0  0  0  0
    2.4661   -5.3190   -0.6397 H   0  0  0  0  0
    2.6074   -5.2390    1.1278 H   0  0  0  0  0
    7.1248   -2.1582    0.0917 H   0  0  0  0  0
    6.5307   -0.7005    0.9158 H   0  0  0  0  0
    6.5622   -0.7755   -0.8711 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  6  1  0  0  0
  3 17  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
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 11 12  2  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
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 14 15  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 29  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
Oprea1_100136

>  <PubChem CID>
12295531

>  <Formula>
C14H14N4O2

>  <Molecular Weight>
270.292000

>  <IUPAC Name>
1,3,7-trimethyl-8-phenylpurine-2,6-dione

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(N=C1C3=CC=CC=C3)N(C(=O)N(C2=O)C)C

>  <Isomeric SMILES>
CN1C2=C(N=C1C3=CC=CC=C3)N(C(=O)N(C2=O)C)C

>  <InChI Std. ID>
InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3

>  <InChI Key>
MBYIBRUTNFFDFL-UHFFFAOYSA-N

