Mol:FL1CAENI0002

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FL1CAENI0002.png

 
 
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 32 33  0  0  0  0  0  0  0  0999 V2000 
    1.3126    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3126    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8689    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.4252    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.9377    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3767   -0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.6370    1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5955    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5955   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1456   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1456   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.8689   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4250   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4250   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9811   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8689   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9813    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6958    1.1795    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
  4 19  1  0  0  0  0 
 20 14  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  3 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
  5 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  32 
M  SMT   1 OCH3 
M  SBV   1 32   -5.7172    5.0158 
S  SKP  8 
ID	FL1CAENI0002 
KNApSAcK_ID	C00007116 
NAME	Antiarone C 
CAS_RN	130756-16-0 
FORMULA	C26H30O6 
EXACTMASS	438.204238692 
AVERAGEMASS	438.51279999999997 
SMILES	c(c1C(C=Cc(c2CC=C(C)C)ccc(c2O)OC)=O)(O)c(CC=C(C)C)c(cc(O)1)O 
M  END
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