
 theophylline

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.9937    0.0771    0.0031 C   0  0  0  0  0
    2.4445    0.0220    0.0032 N   0  0  0  0  0
    3.1756    1.1850    0.0034 C   0  0  0  0  0
    4.5340    1.1708    0.0039 C   0  0  0  0  0
    5.3071   -0.0156    0.0046 C   0  0  0  0  0
    6.5341   -0.0047    0.0035 O   0  0  0  0  0
    4.5217   -1.1726    0.0068 N   0  0  0  0  0
    3.1105   -1.2073    0.0049 C   0  0  0  0  0
    2.4932   -2.2760    0.0056 O   0  0  0  0  0
    5.2437   -2.4298    0.0085 C   0  0  0  0  0
    4.9134    2.4807    0.0033 N   0  0  0  0  0
    3.7596    3.2222    0.0030 C   0  0  0  0  0
    2.6863    2.4561    0.0030 N   0  0  0  0  0
    0.5472   -0.9206   -0.0076 H   0  0  0  0  0
    0.6563    0.6201   -0.8854 H   0  0  0  0  0
    0.6566    0.6011    0.9031 H   0  0  0  0  0
    4.5837   -3.3004    0.0213 H   0  0  0  0  0
    5.8935   -2.4646    0.8894 H   0  0  0  0  0
    5.8752   -2.4762   -0.8851 H   0  0  0  0  0
    5.8632    2.8305    0.0034 H   0  0  0  0  0
    3.7668    4.3044    0.0027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4 11  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 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
M  END

>  <Chemical Name>
theophylline

>  <PubChem CID>
2153

>  <Formula>
C7H8N4O2

>  <Molecular Weight>
180.167000

>  <IUPAC Name>
1,3-dimethyl-7H-purine-2,6-dione

>  <XlogP>
0.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

>  <InChI Key>
ZFXYFBGIUFBOJW-UHFFFAOYSA-N

