10132
  -OEChem-02252017373D

 10  9  0     0  0  0  0  0  0999 V2000
    2.3286    0.6544   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    0.6278   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.6817    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -1.4494    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.4740   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.4608    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -0.2386    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.2626    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.2255   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.1971   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03589

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

> <INCHI_KEY>
XEEVLJKYYUVTRC-UHFFFAOYSA-N

> <FORMULA>
C3H2O5

> <MOLECULAR_WEIGHT>
118.045

> <EXACT_MASS>
117.990223174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030521527799593377

> <JCHEM_AVERAGE_POLARIZABILITY>
8.049007816495578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanedioic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.025468098333333355

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.72307514560714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5608712626362864

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
19.7846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$