
 caffeine

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.0182   -0.0012   -0.0030 C   0  0  0  0  0
    2.4586   -0.0300   -0.0024 N   0  0  0  0  0
    3.2902    1.0585   -0.0062 C   0  0  0  0  0
    4.5592    0.7009   -0.0058 N   0  0  0  0  0
    4.5277   -0.6611   -0.0012 C   0  0  0  0  0
    3.2534   -1.1401    0.0012 C   0  0  0  0  0
    2.9452   -2.5261    0.0064 C   0  0  0  0  0
    1.7953   -2.9570    0.0089 O   0  0  0  0  0
    4.0854   -3.3380    0.0084 N   0  0  0  0  0
    5.4190   -2.8816    0.0059 C   0  0  0  0  0
    6.3684   -3.6691    0.0080 O   0  0  0  0  0
    5.6167   -1.4981    0.0010 N   0  0  0  0  0
    6.9587   -0.9438   -0.0032 C   0  0  0  0  0
    3.8461   -4.7681    0.0152 C   0  0  0  0  0
    0.6743    1.0363    0.0031 H   0  0  0  0  0
    0.6591   -0.5132    0.8932 H   0  0  0  0  0
    0.6607   -0.5027   -0.9058 H   0  0  0  0  0
    2.9252    2.0780   -0.0091 H   0  0  0  0  0
    7.7237   -1.7243    0.0055 H   0  0  0  0  0
    7.0892   -0.3171    0.8848 H   0  0  0  0  0
    7.0905   -0.3357   -0.9039 H   0  0  0  0  0
    4.7676   -5.3548    0.0084 H   0  0  0  0  0
    3.2512   -5.0324   -0.8654 H   0  0  0  0  0
    3.2684   -5.0257    0.9092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 18  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 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 19  1  0  0  0
 13 20  1  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
M  END

>  <Chemical Name>
caffeine

>  <PubChem CID>
2519

>  <Formula>
C8H10N4O2

>  <Molecular Weight>
194.194000

>  <IUPAC Name>
1,3,7-trimethylpurine-2,6-dione

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <Isomeric SMILES>
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

>  <InChI Std. ID>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

>  <InChI Key>
RYYVLZVUVIJVGH-UHFFFAOYSA-N

