Mrv1718006181812412D          

 12  9  0  0  0  0            999 V2000
   -3.0418    0.0807    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.2922    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.2051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3356    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.0301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.0301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  CHG  4   1   1   2   1   8  -1  10  -1
M  END
> <DATABASE_ID>
DBSALT002727

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C(=O)C(S)C(S)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2.2Na/c5-3(6)1(9)2(10)4(7)8;;/h1-2,9-10H,(H,5,6)(H,7,8);;/q;2*+1/p-2

> <INCHI_KEY>
AITPHKMBHQBXKM-UHFFFAOYSA-L

> <FORMULA>
C4H4Na2O4S2

> <MOLECULAR_WEIGHT>
226.17

> <EXACT_MASS>
225.93463952

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.73921655253351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2,3-disulfanylbutanedioate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431484

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
60.141600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2,3-disulfanylbutanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002727

> <NAME>
Sodium dimercaptosuccinic acid

> <DRUG_DRUGBANK_ID>
DB14089

> <DRUG_NAME>
Dimercaptosuccinic acid

$$$$