
 OpenBabel04291915353D

 54 56  0  0  1  0  0  0  0  0999 V2000
    0.9650   -6.8612    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -6.8612    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -5.7581    1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -5.7581    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -6.8008    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -4.6175    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -4.6175    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -7.9643    1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -3.4769    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -3.4769    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954   -2.3363    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -3.4769    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774   -2.3363    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0555   -1.0098    0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    0.0595   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4285   -0.7596    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    0.4822   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    0.7229   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    1.9646   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4994   -1.9880    0.3923 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0638    2.2234   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8615    1.3083   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5293    3.5147   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9396    3.7718   -0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3825    3.5199    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5687    2.9293   -1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3324    1.4567   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9458    0.6353   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5306    1.1792   -3.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8614   -0.7101   -2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1700    5.2076   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2152    5.9643   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4289    5.6829   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -5.8718    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -7.1853    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -7.5265    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -8.9225    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650   -2.6003    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -4.3534    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.0806    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340   -3.0016   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9340   -2.6604    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248   -0.3176    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2750    0.4762   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2750    0.8174    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    1.2515   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8671   -0.0464    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8895    4.2486   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6207    3.1211   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1259    3.1811   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2805    1.2649   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7753    1.2048   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492   -1.2294   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5745    6.5907   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 31  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 33 54  1  0  0  0  0
M  END
>  <SKU>
A10776

>  <Product Name>
Raltitrexed (Tomudex)

>  <CAS>
112887-68-0

>  <M.Wt>
458.48758

>  <Formula>
C21H22N4O6S

>  <Synonyms>
Tomudex, TDX, ZD 1694

>  <URL>
https://www.adooq.com/raltitrexed-tomudex.html

$$$$
