Mrv1902 03191917132D          

  8  7  0  0  0  0            999 V2000
   -1.1270   -1.6501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.8251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06633

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)

> <INCHI_KEY>
NMMHHSLZJLPMEG-UHFFFAOYSA-N

> <FORMULA>
C2H6ClNO3S

> <MOLECULAR_WEIGHT>
159.58

> <EXACT_MASS>
158.9756919

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.067935290763828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloroamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.8554873612075125

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1896895176280795

> <JCHEM_PKA_STRONGEST_BASIC>
3.0675775510268872

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
40.434200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06633

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
N-chlorotaurine

> <SYNONYMS>
N-chlorotaurine; N-monochlorotaurine; NCT; Taurine chloramine; Taurine monochloramine; Taurochloramine

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