
 OpenBabel04291915333D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -4.7558   -1.5259    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.7992    1.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7469   -0.7062    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -1.4393    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7414   -1.4881    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3150   -2.1305    3.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6109   -2.1777    3.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2040   -2.8420    4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -2.0345    3.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5439   -2.8908    4.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2663   -2.2956    3.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6927   -1.6531    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3332   -1.5825    2.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4694   -1.0131    1.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1607   -3.5815    5.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.1822    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    0.4981   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.0914   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    1.7717   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    1.8588   -2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -0.2692    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    2.4097   -3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    2.3301   -3.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    3.1172   -4.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    3.7509   -5.6691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9565    4.4710   -5.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    2.7030   -6.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    2.0064   -5.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    0.9847   -5.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.8192   -7.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.2365   -5.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    4.4301   -6.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    4.3855   -6.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    5.0974   -7.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.4870    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784   -2.5452    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -1.0876    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0420   -1.1358    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0418    0.3219    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154   -1.0151    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4517   -1.0489    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0346   -0.5261    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6132   -4.0327    6.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1430   -3.6173    5.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    0.5650   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.0245   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737    2.1416   -3.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.5521    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    3.1810   -4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    3.1758   -7.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.9830   -6.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.5337   -4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    2.7264   -4.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -0.4094   -5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    5.5269   -8.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 32  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 34 55  1  0  0  0  0
M  END
>  <SKU>
A10021

>  <Product Name>
Methotrexate (Abitrexate)

>  <CAS>
CAS: 59-05-2

>  <M.Wt>
454.43928

>  <Formula>
C20H22N8O5

>  <Synonyms>
MTX, amethopterin, Abitrexate, Rheumatrex, Trexall 

>  <URL>
https://www.adooq.com/methotrexate-abitrexate.html

$$$$
