Mrv1902 04031920192D          

 10  9  0  0  0  0            999 V2000
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  9  1  1  0  0  0
  2  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  1  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01694

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01694

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-tartaric acid

> <SYNONYMS>
(-)-Tartaric acid; (−)-(S,S)-tartaric acid; (−)-D-tartaric acid; (−)-Weinsäure; (2S,3S)-(−)-tartaric acid; (2S,3S)-tartaric acid; (S,S)-(−)-tartaric acid; (S,S)-Tartaric acid; D-(−)-tartaric acid; D-tartaric acid; D-threaric acid; Linksweinsäure

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