439655
  -OEChem-04031916193D

 16 15  0     1  0  0  0  0  0999 V2000
    0.2674   -1.1369   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.6853    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.3538    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1344   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.7589   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -0.6706    0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.0996   -0.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5071    0.3058    0.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9524    0.1710   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.1871    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    0.8742   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.2793    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -1.8528   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.5583    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.3682    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.0451   -1.1922 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>
DB01694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEWJPZIEWOKRBE-LWMBPPNESA-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-/m0/s1

> <INCHI_KEY>
FEWJPZIEWOKRBE-LWMBPPNESA-N

> <FORMULA>
C4H6O6

> <MOLECULAR_WEIGHT>
150.0868

> <EXACT_MASS>
150.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.606470725781922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <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

$$$$