Mrv1909 05212117502D          

 10  8  0  0  0  0            999 V2000
    2.4707   -0.5212    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3871    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0418    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  6  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
DBSALT003178

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O5.Na/c5-1-2(6)3(7)4(8)9;/h2-3,5-7H,1H2,(H,8,9);/q;+1/p-1/t2-,3+;/m0./s1

> <INCHI_KEY>
BTFOHNHDTVGCQS-LJUKVTEVSA-M

> <FORMULA>
C4H7NaO5

> <MOLECULAR_WEIGHT>
158.085

> <EXACT_MASS>
158.01911761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999749441967594

> <JCHEM_AVERAGE_POLARIZABILITY>
11.180232805119546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R,3S)-2,3,4-trihydroxybutanoate

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.149074426666667

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
37.1831

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003178

> <NAME>
Sodium threonate

> <DRUG_DRUGBANK_ID>
DB14228

> <DRUG_NAME>
Threonic acid

> <UNII>
JDZ4B758OI

$$$$