Mol:FLIE3CNS0001

<pre>

Copyright: ARM project http://www.metabolome.jp/
 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.2357    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -1.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    2.3436    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
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1  27
M  SMT   1  OCH3
M  SVB   1 27   -1.4014    1.4439
S  SKP  8
ID	FLIE3CNS0001
KNApSAcK_ID	C00009771
NAME	Sophoracoumestan B;3-Hydroxy-4-methoxy-8,9-methylenedioxycoumestan
CAS_RN	79295-80-0
FORMULA	C17H10O7
EXACTMASS	326.042652674
AVERAGEMASS	326.2571
SMILES	COc(c(O)5)c(O4)c(cc5)c(o1)c(C(=O)4)c(c2)c(cc(O3)c(OC3)2)1
M  END

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