Structure #1
  Mrv0541 02241207092D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021759

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

> <INCHI_KEY>
DKIDEFUBRARXTE-UHFFFAOYSA-N

> <FORMULA>
C3H6O2S

> <MOLECULAR_WEIGHT>
106.144

> <EXACT_MASS>
106.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.202464668863485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.44778837199999993

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.207254896328308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5650648839009635

> <JCHEM_PKA_STRONGEST_BASIC>
-9.578019909528756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
25.073900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-mercaptopropionic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021759

> <GENERIC_NAME>
3-Mercaptopropanoic acid

$$$$