Mol:FLIE2CNS0002

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Copyright: ARM project http://www.metabolome.jp/
 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.1566    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    1.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.1272    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
  2 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  SBV   1 27   -6.2289    5.1145
S  SKP  8
ID	FLIE2CNS0002
KNApSAcK_ID	C00009770
NAME	Tephrosol;3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan
CAS_RN	75656-29-0
FORMULA	C17H10O7
EXACTMASS	326.042652674
AVERAGEMASS	326.2571
SMILES	COc(c(O)5)cc(c(c5)4)c(o1)c(C(=O)O4)c(c2)c(cc(O3)c(OC3)2)1
M  END

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