443231
  -OEChem-03271816053D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.1396    0.1988    0.0170 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.8306    0.0092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -1.0338   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.0738   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    0.7099    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -1.1664   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -0.7483   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    0.1554    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.5265    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.0241   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.0906    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -1.4248    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.3396   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    0.7828    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    0.8164   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.1340   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.1405    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.6244   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    1.7126   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    1.7028    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -1.4111   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)CSCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

> <INCHI_KEY>
CRNXHFXAXBWIRH-UHFFFAOYSA-N

> <FORMULA>
C5H10O4S2

> <MOLECULAR_WEIGHT>
198.26

> <EXACT_MASS>
198.002050188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.732503654866072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.5195402793333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.873018230175195

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0283747342347125

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485668347060685

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
43.5645

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ketopropyl-com

> <JCHEM_VEBER_RULE>
0

$$$$