Mrv1652302241718312D          

 15 13  0  0  0  0            999 V2000
    1.5627    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    0.1042    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.5633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.0220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   9  -1  15   1
M  END
> <DATABASE_ID>
DBSALT002240

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].O=C1[N-]S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
AYGJDUHQRFKLBG-UHFFFAOYSA-M

> <FORMULA>
C7H8NNaO5S

> <MOLECULAR_WEIGHT>
241.19

> <EXACT_MASS>
241.00208782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.595954426010247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-ide dihydrate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.44881351366666666

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9444174327920112

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
41.59430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1,1,3-trioxo-2H-1lambda6,2-benzothiazol-2-ide dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002240

> <NAME>
Saccharin sodium

> <DRUG_DRUGBANK_ID>
DB12418

> <DRUG_NAME>
Saccharin

> <CAS_NUMBER>
6155-57-3

> <UNII>
SB8ZUX40TY

$$$$