62474
  -OEChem-02282017363D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.4635    0.1231    0.0359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -1.1023   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.1555   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4352    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.6748   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.0632    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.7399   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.4007   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    1.1297    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.8685    0.2337 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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)

> <INCHI_KEY>
NLVXSWCKKBEXTG-UHFFFAOYSA-N

> <FORMULA>
C2H4O3S

> <MOLECULAR_WEIGHT>
108.116

> <EXACT_MASS>
107.988114684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999952734996

> <JCHEM_AVERAGE_POLARIZABILITY>
8.593584502777516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenesulfonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-0.22802569666666664

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3254602941712088

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
20.688499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$