Mrv1652310051710072D          

 10  9  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000598

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)

> <INCHI_KEY>
RMHHUKGVZFVHED-UHFFFAOYSA-N

> <FORMULA>
C4H4O6

> <MOLECULAR_WEIGHT>
148.071

> <EXACT_MASS>
148.00078786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.953172208736436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxobutanedioic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.7570560613333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0345783251741807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1243763263125883

> <JCHEM_PKA_STRONGEST_BASIC>
-4.671267345406952

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
25.672

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaloglycolate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04080

> <GENERIC_NAME>
2-Hydroxy-3-oxosuccinate

$$$$