Mol:FL1CDCNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.4502    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4502   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8939   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3376   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3376    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8939    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7813   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2250   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3311   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8872   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4482   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0092   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0092    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4482    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8872    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7813   -0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8939   -1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6253   -0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0061    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6253    0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0061    1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2092    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7815    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0670    0.4205    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  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 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  2  0  0  0  0 
  3 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 13  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 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  21  22 
M  SBL   1  1  23 
M  SMT   1 ^OCH3 
M  SBV   1 23   -6.6319    4.3731 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2 OCH3 
M  SBV   2 25   -5.5200    4.1123 
S  SKP  8 
ID	FL1CDCNS0001 
KNApSAcK_ID	C00007029 
NAME	Tephrone 
CAS_RN	84161-84-2 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	c(c1C(=O)C=Cc(c2)cc(O3)c(OC3)c2)(O)cc(OC)cc1OC 
M  END