
 CHEMBL24444

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.9552    1.5271    1.2927 C   0  0  0  0  0
    2.4808    1.5684    1.4047 C   0  0  0  0  0
    2.9464    0.5786    2.4741 C   0  0  0  0  0
    3.1093    1.2817    0.0270 C   0  0  0  0  0
    4.5637    1.4154    0.0104 N   0  0  0  0  0
    5.3780    0.3092    0.0789 C   0  0  0  0  0
    6.7364    0.4125    0.0589 C   0  0  0  0  0
    7.4163    1.6569   -0.0276 C   0  0  0  0  0
    8.6399    1.7531   -0.0544 O   0  0  0  0  0
    6.5477    2.7533   -0.0696 N   0  0  0  0  0
    5.1417    2.6854   -0.0758 C   0  0  0  0  0
    4.4462    3.7024   -0.1547 O   0  0  0  0  0
    7.1719    4.0594   -0.1562 C   0  0  0  0  0
    7.1900   -0.8755    0.1287 N   0  0  0  0  0
    6.0838   -1.6846    0.2009 C   0  0  0  0  0
    4.9677   -0.9861    0.1752 N   0  0  0  0  0
    8.5668   -1.3378    0.1322 C   0  0  0  0  0
    9.0504   -1.6220   -1.2250 C   0  0  0  0  0
    9.4409   -1.8545   -2.3360 C   0  0  0  0  0
    0.5978    2.2661    0.5679 H   0  0  0  0  0
    0.4869    1.7521    2.2567 H   0  0  0  0  0
    0.6076    0.5396    0.9699 H   0  0  0  0  0
    2.7690    2.5756    1.7304 H   0  0  0  0  0
    2.7385   -0.4550    2.1778 H   0  0  0  0  0
    2.4359    0.7660    3.4250 H   0  0  0  0  0
    4.0207    0.6730    2.6604 H   0  0  0  0  0
    2.7035    1.9910   -0.7060 H   0  0  0  0  0
    2.8268    0.2825   -0.3269 H   0  0  0  0  0
    6.4609    4.8769   -0.0146 H   0  0  0  0  0
    7.6367    4.1568   -1.1427 H   0  0  0  0  0
    7.9559    4.1414    0.6039 H   0  0  0  0  0
    6.1496   -2.7638    0.2644 H   0  0  0  0  0
    8.6020   -2.2432    0.7490 H   0  0  0  0  0
    9.1835   -0.5870    0.6336 H   0  0  0  0  0
    9.7833   -2.0544   -3.3262 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  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  3  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL24444

>  <PubChem CID>
44274635

>  <Formula>
C13H16N4O2

>  <Molecular Weight>
260.297000

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

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H16N4O2/c1-5-6-16-8-14-11-10(16)12(18)15(4)13(19)17(11)7-9(2)3/h1,8-9H,6-7H2,2-4H3

>  <InChI Key>
MUSTVNJHZLJTNU-UHFFFAOYSA-N

