Mrv1718009301815592D          

 13 12  0  0  0  0            999 V2000
    0.0000   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.0490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0490    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.2333   -0.6324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.8740    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
DBSALT002810

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1

> <INCHI_KEY>
VDQQXEISLMTGAB-UHFFFAOYSA-N

> <FORMULA>
C7H7ClNNaO2S

> <MOLECULAR_WEIGHT>
227.64

> <EXACT_MASS>
226.9783716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.654969805134137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium chloro(4-methylbenzenesulfonyl)azanide

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
1.854912559333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.887464325110907

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
47.793400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramine T

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002810

> <SECONDARY_ACCESSION_NUMBERS>
DB11486

> <NAME>
Chloramine-T

> <DRUG_DRUGBANK_ID>
DB14708

> <DRUG_NAME>
Chloramine-T

> <CAS_NUMBER>
127-65-1

> <UNII>
328AS34YM6

$$$$