
 OpenBabel04291915363D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.4486   -0.8811   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -0.0145   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.4419   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.3427    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.0847   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    1.0158    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    2.2690    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326    3.0106    1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.6964    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    1.9118    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    2.3158    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.6999    0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    0.2278    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.3614   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -1.7459    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.1825   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -1.4049   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    3.6151    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -0.7849   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426    0.2764    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431    0.8398   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <SKU>
A10925

>  <Product Name>
Theobromine (3,7-Dimethylxanthine)

>  <CAS>
83-67-0

>  <M.Wt>
180.16402

>  <Formula>
C7H8N4O2

>  <Synonyms>
3,7-Dimethylxanthine, Diurobromine, Santheose, Teobromin, Theosalvose, Theostene

>  <URL>
https://www.adooq.com/theobromine-3-7-dimethylxanthine.html

$$$$
