CDK     1030232203

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.1449   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  3  2  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  1  0  0  0 
  3  6  1  0  0  0  0 
  5  7  2  3  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  CHG  1   7   1
M  CHG  1   8  -1
M  END
> <ID>
CHEBI:225450

> <NAME>
Maniwamycin E

> <STAR>
2

> <IUPAC_NAME>
[(E)-hex-1-enyl]-[(2R,3R)-3-hydroxybutan-2-yl]imino-oxidoazanium

> <FORMULA>
C10H20N2O2

> <MASS>
200.282

> <MONOISOTOPIC_MASS>
200.15248

> <CHARGE>
0

> <SMILES>
O[C@@H]([C@H](N=[N+]([O-])/C=C/CCCC)C)C

> <INCHI>
InChI=1S/C10H20N2O2/c1-4-5-6-7-8-12(14)11-9(2)10(3)13/h7-10,13H,4-6H2,1-3H3/b8-7+,12-11?/t9-,10-/m1/s1

> <INCHIKEY>
YSGFBXZSDXVSLM-WRHYQMHKSA-N

$$$$