Mrv0541 02241215252D          

  6  5  0  0  0  0            999 V2000
   -0.0397   -0.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019978

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H

> <INCHI_KEY>
NVXLIZQNSVLKPO-UHFFFAOYSA-N

> <FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.0621

> <EXACT_MASS>
88.016043994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.226826763674431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanedial

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.3635082336666668

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.378769717842202

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.534561201767214

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110163431345746

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
18.4752

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019978

> <GENERIC_NAME>
Glucosereductone

$$$$