444305
  -OEChem-11031815473D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.2804    1.0564    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.7896   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -1.3369   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.2140    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.7507    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.7024   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.1336    0.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5115   -0.2652   -0.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520   -0.1713    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -0.1781   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9574    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -1.2077   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    1.7993    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.6223   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -1.3400   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -1.1587    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

> <INCHI_KEY>
FEWJPZIEWOKRBE-JCYAYHJZSA-N

> <FORMULA>
C4H6O6

> <MOLECULAR_WEIGHT>
150.0868

> <EXACT_MASS>
150.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.327063324959603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
26.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
0

$$$$