Mrv0541 08131209292D          

 12 11  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   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  3  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
  2 12  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000983

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1

> <INCHI_KEY>
WXSKVKPSMAHCSG-UWTATZPHSA-N

> <FORMULA>
C5H6O6

> <MOLECULAR_WEIGHT>
162.0975

> <EXACT_MASS>
162.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.943136077944253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-4-oxopentanedioic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.8244217603333331

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.331193900932068

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.449105918946765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8864249286801433

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
30.221200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-4-hydroxy-2-oxoglutaric acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20135

> <GENERIC_NAME>
D-4-Hydroxy-2-oxoglutarate

$$$$