Mrv1572001261619362D          

 16 12  0  0  0  0            999 V2000
   -1.5248   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.7218    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -1.0312    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2392    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
DBSALT001646

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClNO2S.Na.3H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h2-5H,1H3;;3*1H2/q-1;+1;;;

> <INCHI_KEY>
NZYOAGBNMCVQIV-UHFFFAOYSA-N

> <FORMULA>
C7H13ClNNaO5S

> <MOLECULAR_WEIGHT>
281.68

> <EXACT_MASS>
281.0100657

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99426797336924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.17

> <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>
sodium chloramine T anion trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001646

> <NAME>
Chloramine-T trihydrate

> <DRUG_DRUGBANK_ID>
DB14708

> <DRUG_NAME>
Chloramine-T

> <CAS_NUMBER>
7080-50-4

> <UNII>
4IU6VSV0EI

$$$$