Mrv0541 02231217022D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03589

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.0490078164927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.990223174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanedioic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.025468098333333355

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
118.045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.72307514560714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5608712626362866

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
19.7846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketomalonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Ketomalonic Acid

$$$$