CDK     1030232203

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5723    0.0000    0.0000 O   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
    2.1434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  1  1  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  1  0  0  0 
  7 10  1  1  0  0  0 
  8 11  1  6  0  0  0 
  9 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:222727

> <NAME>
Nojirimycin B

> <STAR>
2

> <IUPAC_NAME>
(3S,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol

> <FORMULA>
C6H13NO5

> <MASS>
179.172

> <MONOISOTOPIC_MASS>
179.07937

> <CHARGE>
0

> <SMILES>
OC1N[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)CO

> <INCHI>
InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1

> <INCHIKEY>
BGMYHTUCJVZIRP-QTVWNMPRSA-N

$$$$