Mol:PR100203

 
  ACD/Labs08060911592D 
 
 18 19  0  0  0  0  0  0  0  0  2 V2000 
   19.7224   -3.9827    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0 
   20.3052   -4.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.9571   -3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.3421   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1839   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.4306   -5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.2433   -4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0757   -3.4788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7261   -4.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.2433   -4.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.5192   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.4192   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.5192   -5.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   18.5565   -5.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8088   -4.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1537   -4.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8088   -4.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.0950   -5.3752    0.0000 C   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  2  0  0  0  0 
  2  5  2  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  5  8  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  CHG  1   1   1 
S  SKP  7 
CAS_RN	70-16-6 
NAME	Thiamine 
ID	PR100203 
FORMULA	C12H17N4OS 
EXACTMASS	265.112306876 
AVERAGEMASS	265.35574 
SMILES	OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1 
M  END