Mol:FL6FAFNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.3202   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.6513    0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3115    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7529    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5950    0.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5950    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  1 17  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    2.1618    1.1662 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    1.3115    1.7424 
S  SKP  8 
ID	FL6FAFNS0001 
KNApSAcK_ID	C00008763 
NAME	Diffutidin 
CAS_RN	89289-92-9 
FORMULA	C17H18O5 
EXACTMASS	302.115423686 
AVERAGEMASS	302.32182 
SMILES	COc(c3)c(OC)cc(c3)[C@H](C2)Oc(c1)c(C2)c(O)cc(O)1 
M  END