4068592
  -OEChem-10051719453D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.0660    0.0263   -0.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    0.7582   -1.2694 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.1555    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    0.8640    1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.2370   -0.0046 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.6572    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    0.4012    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.3326   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.2590    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.0192   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.0524    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -0.8149    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.4692   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.8427   -0.8267 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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01956

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

> <INCHI_KEY>
XOAAWQZATWQOTB-UHFFFAOYSA-N

> <FORMULA>
C2H7NO3S

> <MOLECULAR_WEIGHT>
125.147

> <EXACT_MASS>
125.014663785

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004509218879736654

> <JCHEM_AVERAGE_POLARIZABILITY>
10.824350988998525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-2.6146873946423876

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4937847370487947

> <JCHEM_PKA_STRONGEST_BASIC>
9.343935759428495

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
24.605100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$