
 CHEMBL26406

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.9464    0.0352    0.3479 C   0  0  0  0  0
    2.3807    0.0130    0.2126 N   0  0  0  0  0
    3.2129    1.1000    0.2379 C   0  0  0  0  0
    4.4740    0.7491    0.0845 N   0  0  0  0  0
    4.4380   -0.6078   -0.0436 C   0  0  0  0  0
    3.1672   -1.0886    0.0373 C   0  0  0  0  0
    2.8478   -2.4701   -0.0590 C   0  0  0  0  0
    1.6938   -2.8850   -0.0166 O   0  0  0  0  0
    3.9797   -3.2787   -0.2125 N   0  0  0  0  0
    5.3080   -2.8203   -0.3176 C   0  0  0  0  0
    6.2476   -3.6044   -0.4826 O   0  0  0  0  0
    5.5164   -1.4412   -0.2306 N   0  0  0  0  0
    6.8599   -0.9024   -0.3685 C   0  0  0  0  0
    7.1407   -0.6390   -1.8221 C   0  0  0  0  0
    7.1254    0.5767   -2.3854 C   0  0  0  0  0
    3.7577   -4.7127   -0.2653 C   0  0  0  0  0
    3.8540   -5.2693    1.1293 C   0  0  0  0  0
    2.7995   -5.5605    1.9033 C   0  0  0  0  0
    0.6070    1.0677    0.4638 H   0  0  0  0  0
    0.6714   -0.5451    1.2321 H   0  0  0  0  0
    0.5050   -0.3978   -0.5534 H   0  0  0  0  0
    2.8542    2.1134    0.3686 H   0  0  0  0  0
    7.5953   -1.6192    0.0145 H   0  0  0  0  0
    6.9598    0.0058    0.2376 H   0  0  0  0  0
    7.3815   -1.5065   -2.4321 H   0  0  0  0  0
    6.8747    1.4623   -1.8073 H   0  0  0  0  0
    7.3375    0.7066   -3.4416 H   0  0  0  0  0
    4.5037   -5.1997   -0.9028 H   0  0  0  0  0
    2.7775   -4.9303   -0.7051 H   0  0  0  0  0
    4.8581   -5.4542    1.5063 H   0  0  0  0  0
    1.7814   -5.3841    1.5660 H   0  0  0  0  0
    2.9347   -5.9652    2.9016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  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 16  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26406

>  <PubChem CID>
44459941

>  <Formula>
C12H14N4O2

>  <Molecular Weight>
246.270000

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

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2CC=C)CC=C

>  <Isomeric SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2CC=C)CC=C

>  <InChI Std. ID>
InChI=1S/C12H14N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h4-5,8H,1-2,6-7H2,3H3

>  <InChI Key>
YAUBCZNTZIWFJS-UHFFFAOYSA-N

