Mol:FLICQUNS0008

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Copyright: ARM project http://www.metabolome.jp/
 28 30  0  0  0  0  0  0  0  0999 V2000
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   -0.9913    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.1994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1213    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -1.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    0.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7917    0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8548   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -1.7359    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  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  1  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  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  2  0  0  0  0
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  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  27  28
M  SBL   5  1  29
M  SMT   5  OCH3
M  SVB   5 29    0.8548   -1.3234
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  25  26
M  SBL   4  1  27
M  SMT   4  OCH3
M  SVB   4 27   -1.2696    1.7359
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  23  24
M  SBL   3  1  25
M  SMT   3  OCH3
M  SVB   3 25   -2.8184    0.2908
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1  23
M  SMT   2  OCH3
M  SVB   2 23   -2.4612    1.4605
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  21
M  SMT   1  OCH3
M  SVB   1 21    2.1039   -1.0148
S  SKP  8
ID	FLICQUNS0008
KNApSAcK_ID	C00009747
NAME	Abruquinone B;6,7,8,3',4'-Pentamethoxyisoflavanquinone
CAS_RN	71593-09-4
FORMULA	C20H22O8
EXACTMASS	390.13146768
AVERAGEMASS	390.38388000000003
SMILES	COc(c3OC)cc(c(c3OC)2)CC(CO2)c(c1=O)cc(c(c1OC)OC)=O
M  END

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