Mol:PR100648

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PR100648.png

 
  ACD/Labs08070914512D 
 
 22 22  0  0  1  0  0  0  0  0  1 V2000 
   19.5243   -7.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8346   -7.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2036   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5105   -6.3183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8346   -8.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2001   -8.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.8829   -7.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5208   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5208   -8.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.1519   -8.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.8795   -8.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.3409   -4.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7657   -4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5105   -9.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4657   -8.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.4368   -3.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.0174   -4.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1782   -4.1530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   17.0734   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8196   -3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.5196   -4.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.9472   -4.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  1  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  6  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 11  1  1  0  0  0 
  8 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  6  0  0  0 
 10 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
  6  9  1  0  0  0  0 
S  SKP  7 
CAS_RN	534-69-0 
NAME	sinigrin 
ID	PR100648 
FORMULA	C10H17NO9S2 
EXACTMASS	359.03447252700005 
AVERAGEMASS	359.37532000000004 
SMILES	C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 
M  END
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