Mrv1652305221920132D          

 12 10  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008293

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C(O)=O.OC(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C3H4O3/c2*1-2(4)3(5)6/h1H3,(H,5,6);4H,1H2,(H,5,6)

> <INCHI_KEY>
UNMYEGNJYFQDES-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
7.316612172859867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyprop-2-enoic acid; 2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.06587395333333337

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93012330309767

> <JCHEM_PKA_STRONGEST_BASIC>
-9.583170381128017

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
17.989700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyprop-2-enoic acid; pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008293

> <GENERIC_NAME>
Pyruvic acid

$$$$