Mol:FLIHALNI0003

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FLIHALNI0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -2.0045    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0045   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356    0.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5606    0.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768    0.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716    0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5606   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0043    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9262    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5604    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8846   -0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1701   -1.3752    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  2  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  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 
  9 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  2  0  0  0  0 
  3 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  28 
M  SMT   1 OCH3 
M  SBV   1 28   -6.9537    3.6721 
S  SKP  8 
ID	FLIHALNI0003 
KNApSAcK_ID	C00010043 
NAME	Licoarylcoumarin 
CAS_RN	125709-31-1 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
SMILES	COc(c3)c(C=1)c(c(c(O)3)C(C)(C)C=C)OC(=O)C1c(c2)c(O)cc(O)c2 
M  END
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