Mrv1572004111614322D          

 10  9  0  0  0  0            999 V2000
    0.3546    0.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3545   -0.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0708   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00566

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H](S)[C@@H](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)/t1-,2+

> <INCHI_KEY>
ACTRVOBWPAIOHC-XIXRPRMCSA-N

> <FORMULA>
C4H6O4S2

> <MOLECULAR_WEIGHT>
182.21

> <EXACT_MASS>
181.970751021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.453763080674037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-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>
38.467400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succimer

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00566

> <SECONDARY_ACCESSION_NUMBERS>
APRD01236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Succimer

> <SYNONYMS>
DIM-SA; DMS; DMS-A; DMSA; meso-2,3-Dimercaptobernsteinsäure; meso-2,3-dimercaptosuccinic acid; meso-dimercaptosuccinic acid; Succimer; succimero

> <PRODUCTS>
Chemet; NephroScan

$$$$