Mrv1718009061800212D          

 11 10  0  0  0  0            999 V2000
    0.0552    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06405

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)

> <INCHI_KEY>
MGNVWUDMMXZUDI-UHFFFAOYSA-N

> <FORMULA>
C3H8O6S2

> <MOLECULAR_WEIGHT>
204.21

> <EXACT_MASS>
203.976230326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.643732925761594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-disulfonic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-1.727933907

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.275987066282041

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9697241923913396

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
36.207

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprodisate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06405

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eprodisate

> <SYNONYMS>
1,3-propanedisulfonic acid; Eprodisate; Propane-1,3-disulfonate; Propane-1,3-disulfonic acid; Propane-1,3-disulphonate

$$$$