CDK     1030232202

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.1449   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    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
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    1.2375    0.0000 C   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
    5.7159    1.2375    0.0000 O   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
   10.0029    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  8  6  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:220497

> <NAME>
Compound 5

> <STAR>
2

> <FORMULA>
C16H21NO4S

> <MASS>
323.410

> <MONOISOTOPIC_MASS>
323.11913

> <CHARGE>
0

> <SMILES>
S(C(=O)/C=C\C=C\C)CC[C@H](NC(=O)\C=C/C=C/C)C(=O)O

> <INCHI>
InChI=1S/C16H21NO4S/c1-3-5-7-9-14(18)17-13(16(20)21)11-12-22-15(19)10-8-6-4-2/h3-10,13H,11-12H2,1-2H3,(H,17,18)(H,20,21)/b5-3+,6-4+,9-7-,10-8-/t13-/m0/s1

> <INCHIKEY>
OCTNNAIBEKZOPK-BWLIDFMXSA-N

$$$$