Mrv1652305271900012D          

 10  9  0  0  1  0            999 V2000
    2.8073   -0.9817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002281

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.195

> <EXACT_MASS>
163.030313849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.339275209613305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514327951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8175772994337542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961464741729809

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
37.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcysteine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002281

> <GENERIC_NAME>
N-Acetyl-L-cysteine

$$$$