
 CHEMBL10873

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.9484    0.4440   -0.1655 C   0  0  0  0  0
    2.3851    0.2466   -0.1096 N   0  0  0  0  0
    3.2279    1.3283   -0.0312 C   0  0  0  0  0
    4.5728    1.1729    0.0233 C   0  0  0  0  0
    5.2275   -0.0821    0.0083 C   0  0  0  0  0
    6.4471   -0.1826    0.0951 O   0  0  0  0  0
    4.3347   -1.1522   -0.1002 N   0  0  0  0  0
    2.9287   -1.0417   -0.1651 C   0  0  0  0  0
    2.2109   -2.0410   -0.2664 O   0  0  0  0  0
    4.9085   -2.4852   -0.1466 C   0  0  0  0  0
    5.1936   -2.8503   -1.5778 C   0  0  0  0  0
    6.4202   -3.0522   -2.0782 C   0  0  0  0  0
    5.0803    2.4341    0.0951 N   0  0  0  0  0
    4.0159    3.3177    0.0849 C   0  0  0  0  0
    2.8746    2.6423    0.0070 N   0  0  0  0  0
    4.1572    4.7779    0.1515 C   0  0  0  0  0
    5.4044    5.4142    0.2578 C   0  0  0  0  0
    5.4949    6.8089    0.3205 C   0  0  0  0  0
    4.3415    7.5879    0.2780 C   0  0  0  0  0
    3.0967    6.9742    0.1727 C   0  0  0  0  0
    3.0064    5.5799    0.1101 C   0  0  0  0  0
    0.4056   -0.5040   -0.1231 H   0  0  0  0  0
    0.6965    0.9512   -1.1019 H   0  0  0  0  0
    0.6350    1.0610    0.6827 H   0  0  0  0  0
    4.2172   -3.2194    0.2813 H   0  0  0  0  0
    5.8226   -2.5187    0.4580 H   0  0  0  0  0
    4.3300   -2.9717   -2.2291 H   0  0  0  0  0
    7.3110   -2.9458   -1.4653 H   0  0  0  0  0
    6.5591   -3.3226   -3.1205 H   0  0  0  0  0
    6.0607    2.6686    0.1457 H   0  0  0  0  0
    6.3298    4.8482    0.2960 H   0  0  0  0  0
    6.4683    7.2865    0.4035 H   0  0  0  0  0
    4.4132    8.6712    0.3275 H   0  0  0  0  0
    2.1927    7.5774    0.1393 H   0  0  0  0  0
    2.0244    5.1174    0.0281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4 13  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 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  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
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10873

>  <PubChem CID>
10379032

>  <Formula>
C15H14N4O2

>  <Molecular Weight>
282.303000

>  <IUPAC Name>
3-methyl-8-phenyl-1-prop-2-enyl-7H-purine-2,6-dione

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C15H14N4O2/c1-3-9-19-14(20)11-13(18(2)15(19)21)17-12(16-11)10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,16,17)

>  <InChI Key>
MJCQAXMJLOGLCR-UHFFFAOYSA-N

