Mrv0541 05061304462D          

  9  8  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000534

> <DATABASE_NAME>
foodb

> <SMILES>
CS(=O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

> <INCHI_KEY>
ZZLHPCSGGOGHFW-UHFFFAOYSA-N

> <FORMULA>
C4H9NO3S

> <MOLECULAR_WEIGHT>
151.184

> <EXACT_MASS>
151.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.057245356452487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methanesulfinylpropanoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-4.624623685245077

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.609491919121825

> <JCHEM_PKA_STRONGEST_BASIC>
8.448660956659266

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
34.587700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methanesulfinylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000534

> <GENERIC_NAME>
S-Methylcysteine sulfoxide

$$$$