Mol:FLIE1CNS0004

<pre>

Copyright: ARM project http://www.metabolome.jp/
 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.3616    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  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  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  1  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  0  0  0  0
 12 17  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  25
M  SMT   2  OCH3
M  SVB   2 25    2.2035    0.3535
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  23
M  SMT   1  OCH3
M  SVB   1 23    1.8462   -0.8826
S  SKP  8
ID	FLIE1CNS0004
KNApSAcK_ID	C00009768
NAME	3-Hydroxy-8,9-dimethoxycoumestan
CAS_RN	5252-40-4
FORMULA	C17H12O6
EXACTMASS	312.063388116
AVERAGEMASS	312.27358
SMILES	COc(c4)c(OC)cc(c43)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M  END

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