428573
  -OEChem-09061800213D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.7127    0.1577    0.0110 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.1578   -0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.0508   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.0509    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.9764   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.7412    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.9763    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.7414   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.8357    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.8357   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6818    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.6818   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.4705   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -1.4716    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -1.4705    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -1.4715   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -1.4743   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.4744    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MGNVWUDMMXZUDI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$