3819775
  -OEChem-10051720243D

  8  7  0     0  0  0  0  0  0999 V2000
    1.4849   -1.0645    0.0016 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1563    1.2495   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.0141    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.2497   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.1060   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -0.0554   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -1.1537    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -1.1229   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
DB03902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

> <INCHI_KEY>
MUBZPKHOEPUJKR-UHFFFAOYSA-N

> <FORMULA>
C2H2O4

> <MOLECULAR_WEIGHT>
90.0349

> <EXACT_MASS>
89.995308552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993536474726274

> <JCHEM_AVERAGE_POLARIZABILITY>
6.229225106793849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxalic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
14.4386

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$