
 CHEMBL286785

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.1631    2.3234    1.8215 C   0  0  0  0  0
    2.4778    1.2939    1.0241 C   0  0  0  0  0
    3.1161    1.4338   -0.3301 C   0  0  0  0  0
    4.5288    1.1059   -0.2293 N   0  0  0  0  0
    5.4661    2.0842    0.0056 C   0  0  0  0  0
    6.7835    1.7844    0.1450 C   0  0  0  0  0
    7.3063    0.4707    0.0650 C   0  0  0  0  0
    8.4984    0.2348    0.2264 O   0  0  0  0  0
    6.3221   -0.4859   -0.2048 N   0  0  0  0  0
    4.9440   -0.2244   -0.3459 C   0  0  0  0  0
    4.1374   -1.1343   -0.5635 O   0  0  0  0  0
    6.7675   -1.8596   -0.3518 C   0  0  0  0  0
    7.0550   -2.1213   -1.8053 C   0  0  0  0  0
    8.2797   -2.1055   -2.3493 C   0  0  0  0  0
    7.4106    2.9748    0.3653 N   0  0  0  0  0
    6.4374    3.9396    0.3415 C   0  0  0  0  0
    5.2438    3.4237    0.1240 N   0  0  0  0  0
    1.7000    2.1593    2.7889 H   0  0  0  0  0
    2.3844    3.3476    1.5339 H   0  0  0  0  0
    2.2534    0.2803    1.3483 H   0  0  0  0  0
    2.9962    2.4458   -0.7343 H   0  0  0  0  0
    2.6220    0.7527   -1.0325 H   0  0  0  0  0
    5.9970   -2.5573   -0.0033 H   0  0  0  0  0
    7.6572   -2.0402    0.2604 H   0  0  0  0  0
    6.1967   -2.3532   -2.4333 H   0  0  0  0  0
    9.1613   -1.8723   -1.7577 H   0  0  0  0  0
    8.4235   -2.3077   -3.4063 H   0  0  0  0  0
    8.4024    3.1110    0.5136 H   0  0  0  0  0
    6.6583    4.9891    0.4875 H   0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  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 23  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286785

>  <PubChem CID>
22995178

>  <Formula>
C11H12N4O2

>  <Molecular Weight>
232.243000

>  <IUPAC Name>
1,3-bis(prop-2-enyl)-7H-purine-2,6-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CCN1C2=C(C(=O)N(C1=O)CC=C)NC=N2

>  <Isomeric SMILES>
C=CCN1C2=C(C(=O)N(C1=O)CC=C)NC=N2

>  <InChI Std. ID>
InChI=1S/C11H12N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h3-4,7H,1-2,5-6H2,(H,12,13)

>  <InChI Key>
NUZFZZOVBJUJQN-UHFFFAOYSA-N

