Mol:FLIC1LNI0005

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FLIC1LNI0005.png

 
 
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 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.1736    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1736   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0610   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0610    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173    0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5047   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0516   -0.6317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0516    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5047    0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6077   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6077   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2025   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7973   -1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7973   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2025   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2025    0.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7488    0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1734    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1734    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7295    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6633   -2.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5294   -2.6395    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  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 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  6 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 14 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  26 
M  SMT   1  OCH3 
M  SVB   1 26    2.0343   -1.8458 
S  SKP  8 
ID	FLIC1LNI0005 
KNApSAcK_ID	C00010035 
NAME	4'-O-Methylpreglabridin;(3S)-7,2'-Dihydroxy-4'-methoxy-8-prenylisoflavan 
CAS_RN	105072-18-2 
FORMULA	C21H24O4 
EXACTMASS	340.167459256 
AVERAGEMASS	340.41285999999997 
SMILES	c(c3)c(c(CC=C(C)C)c(c31)OCC(c(c2)c(cc(OC)c2)O)C1)O 
M  END
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