Mrv1652305261923572D          

  7  6  0  0  0  0            999 V2000
   -0.1025    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.1785    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000358

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)

> <INCHI_KEY>
OJOLFAIGOXZBCI-UHFFFAOYSA-N

> <FORMULA>
C3H4O3S

> <MOLECULAR_WEIGHT>
120.127

> <EXACT_MASS>
119.988114684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.147025919940411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.29243937466666664

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.607725794599306

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9127072837959105

> <JCHEM_PKA_STRONGEST_BASIC>
-9.88372855258473

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
25.818900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-mercaptopyruvic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01368

> <GENERIC_NAME>
3-Mercaptopyruvic acid

$$$$