447315
  -OEChem-04031916273D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.2212   -1.4190    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.4529   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    0.3929   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.8341    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.4498    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.8051    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282   -0.9839   -0.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7387   -0.4291   -0.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6652    0.0260   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.7769    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.8732   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.1438   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -0.6496    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.7590    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.0341   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    2.6054    0.4900 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>
DB14756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEWJPZIEWOKRBE-XIXRPRMCSA-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+

> <INCHI_KEY>
FEWJPZIEWOKRBE-XIXRPRMCSA-N

> <FORMULA>
C4H6O6

> <MOLECULAR_WEIGHT>
150.0868

> <EXACT_MASS>
150.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.69446464620195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-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>
4.792876457889946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
26.213400000000004

> <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

$$$$