
 CHEMBL26176

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.9322    1.2284   -1.6350 C   0  0  0  0  0
    2.4475    1.1147   -1.6031 C   0  0  0  0  0
    2.9810    1.2499   -0.1802 C   0  0  0  0  0
    4.4250    1.1464   -0.1209 N   0  0  0  0  0
    5.2952    2.2060   -0.1387 C   0  0  0  0  0
    6.5456    1.8099   -0.0238 N   0  0  0  0  0
    6.4667    0.4527    0.0599 C   0  0  0  0  0
    5.1787    0.0124   -0.0023 C   0  0  0  0  0
    4.8278   -1.3637    0.0619 C   0  0  0  0  0
    3.6668   -1.7630    0.0362 O   0  0  0  0  0
    5.9410   -2.2067    0.1638 N   0  0  0  0  0
    7.2826   -1.7870    0.2604 C   0  0  0  0  0
    8.2030   -2.5976    0.4040 O   0  0  0  0  0
    7.5272   -0.4123    0.1967 N   0  0  0  0  0
    8.8958    0.0896    0.2935 C   0  0  0  0  0
    9.6674    0.0593   -1.0403 C   0  0  0  0  0
    9.0254    0.9445   -2.1103 C   0  0  0  0  0
   11.1119    0.5088   -0.8048 C   0  0  0  0  0
    5.6686   -3.6279    0.2589 C   0  0  0  0  0
    0.5667    1.1501   -2.6636 H   0  0  0  0  0
    0.6022    2.1903   -1.2295 H   0  0  0  0  0
    0.4679    0.4302   -1.0472 H   0  0  0  0  0
    2.8822    1.8935   -2.2415 H   0  0  0  0  0
    2.7480    0.1517   -2.0325 H   0  0  0  0  0
    2.5586    0.4872    0.4820 H   0  0  0  0  0
    2.7071    2.2251    0.2402 H   0  0  0  0  0
    4.9672    3.2338   -0.2324 H   0  0  0  0  0
    9.4278   -0.5319    1.0255 H   0  0  0  0  0
    8.8834    1.1043    0.7106 H   0  0  0  0  0
    9.6879   -0.9695   -1.4208 H   0  0  0  0  0
    8.9141    1.9761   -1.7596 H   0  0  0  0  0
    8.0377    0.5690   -2.3949 H   0  0  0  0  0
    9.6375    0.9629   -3.0185 H   0  0  0  0  0
   11.1499    1.5341   -0.4200 H   0  0  0  0  0
   11.6884    0.4760   -1.7352 H   0  0  0  0  0
   11.6101   -0.1436   -0.0801 H   0  0  0  0  0
    6.5451   -4.2333    0.0134 H   0  0  0  0  0
    4.8528   -3.9052   -0.4161 H   0  0  0  0  0
    5.3601   -3.8485    1.2861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26176

>  <PubChem CID>
44459940

>  <Formula>
C13H20N4O2

>  <Molecular Weight>
264.329000

>  <IUPAC Name>
1-methyl-3-(2-methylpropyl)-7-propylpurine-2,6-dione

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C

>  <Isomeric SMILES>
CCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)C

>  <InChI Std. ID>
InChI=1S/C13H20N4O2/c1-5-6-16-8-14-11-10(16)12(18)15(4)13(19)17(11)7-9(2)3/h8-9H,5-7H2,1-4H3

>  <InChI Key>
SZLYPGBFIMGETQ-UHFFFAOYSA-N

