CDK     1028232200

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7158    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  2  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
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   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
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  1  0  0  0 
  4  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  8  5  1  0  0  0  0 
  9  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  6  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  6  1  6  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:197774

> <NAME>
Monocillinol B

> <STAR>
2

> <IUPAC_NAME>
methyl (4aR,5S,8aR)-5-hydroxy-2-methylidene-3-oxo-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylate

> <FORMULA>
C11H13NO5

> <MASS>
239.227

> <MONOISOTOPIC_MASS>
239.07937

> <CHARGE>
0

> <SMILES>
O=C1N[C@H]2[C@@H](C=C(C(=O)OC)C[C@@H]2O)OC1=C

> <INCHI>
InChI=1S/C11H13NO5/c1-5-10(14)12-9-7(13)3-6(11(15)16-2)4-8(9)17-5/h4,7-9,13H,1,3H2,2H3,(H,12,14)/t7-,8+,9+/m0/s1

> <INCHIKEY>
MRTLVFNBTBKYFV-DJLDLDEBSA-N

$$$$