51
  -OEChem-03172015333D

 16 15  0     0  0  0  0  0  0999 V2000
    3.7402   -0.6979    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -1.6692   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.3637   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.3863    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    1.6090    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.3062   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.6143   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.4522   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1465    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.3946    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.9525    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.9439   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -1.2357   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.2740    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.2119    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.1353    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08845

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPGXRSRHYNQIFN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$