Mol:FL5FFCNS0030

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FL5FFCNS0030.png

 
 
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 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.0023   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0023   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4460   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8897   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.4460    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3334   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2229   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2229   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3334    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3334   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7790    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3459   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9129    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9129    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3459    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7790    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4460   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5796    0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2184    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4797    0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3459    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4797    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0889   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9550   -1.8182    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  6 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
 16 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    0.4331   -1.0033 
S  SKP  8 
ID	FL5FFCNS0030 
KNApSAcK_ID	C00005056 
NAME	Wharangin 
CAS_RN	571-73-3 
FORMULA	C17H12O8 
EXACTMASS	344.05321735999996 
AVERAGEMASS	344.27238 
SMILES	COC(C(=O)2)=C(Oc(c43)c(c(O)cc(OCO4)3)2)c(c1)cc(O)c(O)c1 
M  END
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