Mrv1909 03172019332D          

 10  9  0  0  1  0            999 V2000
   -0.4903   -4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -3.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -3.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  2  1  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>
KPGXRSRHYNQIFN-UHFFFAOYSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.0981

> <EXACT_MASS>
146.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002315444479680504

> <JCHEM_AVERAGE_POLARIZABILITY>
12.166536450524555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopentanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.1092632996666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8661081567892333

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.663960637841894

> <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

> <SECONDARY_ACCESSION_NUMBERS>
DB02926; DB03806; EXPT00137

> <DRUG_GROUPS>
experimental; investigational; nutraceutical

> <GENERIC_NAME>
Oxogluric acid

> <SYNONYMS>
2-Ketoglutaric acid; 2-oxoglutaric acid; 2-oxopentanedioic acid; alpha-Ketoglutaric acid; Ketoglutaric acid; Oxoglurate; α-Ketoglutarate

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