Mol:FLIFALNF0002

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FLIFALNF0002.png

 
 
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 27 31  0  0  0  0  0  0  0  0999 V2000 
   -2.2225    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2225    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6662   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1099    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1099    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6662    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5536   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0027    0.1381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0027    0.7805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.5536    1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5588   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5588   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1536   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7484   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7484   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1536    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5536   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1807    0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5590    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7997    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4386    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6998    1.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6662   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7362   -1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4507   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7484   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7484   -0.8697    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 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22  1  1  0  0  0  0 
  3 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  30 
M  SMT   2  OCH3 
M  SVB   2 30    1.9854    -1.076 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    0.7362   -1.3847 
S  SKP  8 
ID	FLIFALNF0002 
KNApSAcK_ID	C00009571 
NAME	Malaccol 
CAS_RN	478-07-9 
FORMULA	C20H16O7 
EXACTMASS	368.089602866 
AVERAGEMASS	368.33684000000005 
SMILES	c(C25)(c(OCC(Oc(c4C5=O)c(c3cc4O)cco3)2)1)cc(OC)c(c1)OC 
M  END
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