44146439
  CDK     1106201723

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.5080   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 12  1  0  0  0  0 
  4 12  2  0  0  0  0 
  5 13  2  0  0  0  0 
  7  6  1  6  0  0  0 
  6 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 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 
M  END
> <ID>
CHEBI:165881

> <NAME>
N-Acetyl-S-(2-hydroxypropyl)-cysteine

> <STAR>
2

> <IUPAC_NAME>
(2R)-2-acetamido-3-(2-hydroxypropylsulanyl)propanoic acid

> <FORMULA>
C8H15NO4S

> <MASS>
221.270

> <MONOISOTOPIC_MASS>
221.07218

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H15NO4S/c1-5(10)3-14-4-7(8(12)13)9-6(2)11/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5?,7-/m0/s1

> <INCHIKEY>
FGOZBZPHEMIBIQ-MSZQBOFLSA-N

> <CAS_REGISTRY_NUMBER>
923-43-3

> <CHEMIDPLUS>
923-43-3

$$$$