Mrv0541 08281312422D          

 10  9  0  0  0  0            999 V2000
   -4.9500    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.0348    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08845

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.146656191675042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
146.021523302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopentanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.1092632996666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MASS>
146.0981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866108156790311

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.663960637840807

> <JCHEM_PKA_STRONGEST_BASIC>
-9.667717541536742

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
28.883000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxoglutarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08845

> <DRUG_GROUPS>
experimental; investigational; nutraceutical

> <GENERIC_NAME>
α-Ketoglutarate

> <SYNONYMS>
alpha-Ketoglutaric acid

$$$$