Mrv1652306121920132D          

  9  8  0  0  0  0            999 V2000
 9993.2233 9993.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9374 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6531 9993.3504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6531 9992.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3686 9993.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5086 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7936 9993.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5086 9994.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2233 9992.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000373

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
JXYLQEMXCAAMOL-UHFFFAOYSA-N

> <FORMULA>
C3H4O5S

> <MOLECULAR_WEIGHT>
152.126

> <EXACT_MASS>
151.977943928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.626876761768395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.3367

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.4980979499885008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7113654556517908

> <JCHEM_PKA_STRONGEST_BASIC>
-9.87426248852735

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
26.890599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfinylpyruvate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01405

> <GENERIC_NAME>
3-Sulfinylpyruvic acid

$$$$