Mol:FLIE1CNI0001

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Copyright: ARM project http://www.metabolome.jp/
 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.3616    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    0.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -1.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.7535    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
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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 10  1  0  0  0  0
  7 16  1  0  0  0  0
 17  1  1  0  0  0  0
 11 16  1  0  0  0  0
  8 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 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  29
M  SMT   1 OCH3
M  SBV   1 29   -6.2802    4.2937
S  SKP  8
ID	FLIE1CNI0001
KNApSAcK_ID	C00010055
NAME	Mirificoumestan;3,9-Dihydroxy-8-methoxy-7-prenylcoumestan
CAS_RN	114865-41-7
FORMULA	C21H18O6
EXACTMASS	366.110338308
AVERAGEMASS	366.36402
SMILES	COc(c(O)4)c(CC=C(C)C)c(c3c4)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M  END

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