Mrv1718006181812402D          

 10  9  0  0  0  0            999 V2000
   -1.0724   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.0301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    1.0301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14089

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(S)C(S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)

> <INCHI_KEY>
ACTRVOBWPAIOHC-UHFFFAOYSA-N

> <FORMULA>
C4H6O4S2

> <MOLECULAR_WEIGHT>
182.218

> <EXACT_MASS>
181.97075006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.467663016926029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylbutanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431497

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.46740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chemet

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14089

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Dimercaptosuccinic acid

> <SYNONYMS>
2,3-Dimercaptobutanedioic acid; 2,3-Dimercaptosuccinic acid

> <PRODUCTS>
Dimercaptosuccinic Acid DMSA; Dmsa; Rotop - Dmsa

> <SALTS>
Sodium dimercaptosuccinic acid

$$$$