131750765
  CDK     0602212310

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4717   -0.9857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    1.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    1.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -0.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 12  2  0  0  0  0 
  4 15  1  0  0  0  0 
  5 15  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:173683

> <NAME>
Hydroxyprolyl-Cysteine

> <STAR>
2

> <IUPAC_NAME>
2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-3-sulanylpropanoic acid

> <FORMULA>
C8H14N2O4S

> <MASS>
234.270

> <MONOISOTOPIC_MASS>
234.06743

> <CHARGE>
0

> <SMILES>
SCC(NC(=O)C1NCC(O)C1)C(O)=O

> <INCHI>
InChI=1S/C8H14N2O4S/c11-4-1-5(9-2-4)7(12)10-6(3-15)8(13)14/h4-6,9,11,15H,1-3H2,(H,10,12)(H,13,14)

> <INCHIKEY>
DTCRAYVKSFZQIQ-UHFFFAOYSA-N

$$$$