11668
  -OEChem-02252017383D

 12 11  0     0  0  0  0  0  0999 V2000
    0.4880    0.1410   -0.0179 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -1.0890    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    1.0172    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.6546   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -0.8059    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    0.0821   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.4827   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.3979    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.5245    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.7523    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.7018   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.4696    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-N

> <FORMULA>
C2H6O3S

> <MOLECULAR_WEIGHT>
110.132

> <EXACT_MASS>
110.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999949688968

> <JCHEM_AVERAGE_POLARIZABILITY>
9.418094487638886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2983367695760488

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
21.403900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$