Mrv1718009301815472D          

 12 12  0  0  0  0            999 V2000
    0.3572   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.7698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  4  2  0  0  0  0
  7  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14708

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

> <INCHI_KEY>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

> <FORMULA>
C7H8ClNO2S

> <MOLECULAR_WEIGHT>
205.66

> <EXACT_MASS>
204.9964274

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.31019617655261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-chloro-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
1.854912559333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.887464325110907

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
48.593399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-chloro-p-toluenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tosylchloramide

> <SYNONYMS>
N-chloro-p-toluenesulfonamide; N-chlorotoluene-p-sulfonamide

> <INTERNATIONAL_BRANDS>
Chloramin T; Chloraseptin; Chlorazol; Clorina; Disifin; Halamid; Minachlor; Trichlorol

> <SALTS>
Chloramine-T; Chloramine-T trihydrate

$$$$