Mrv1902 02221917342D          

 11 11  0  0  0  0            999 V2000
    0.6637    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    0.6825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.9710    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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DBSALT002839

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].S=C1NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2.Na/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+1

> <INCHI_KEY>
VLDHWMAJBNWALQ-UHFFFAOYSA-N

> <FORMULA>
C7H5NNaS2

> <MOLECULAR_WEIGHT>
190.23

> <EXACT_MASS>
189.97556221

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888767164331263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2,3-dihydro-1,3-benzothiazole-2-thione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.879384047333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6316298719058793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162116074374314

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
50.69840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002839

> <NAME>
Sodium 2-mercaptobenzothiazole

> <DRUG_DRUGBANK_ID>
DB11496

> <DRUG_NAME>
2-mercaptobenzothiazole

> <CAS_NUMBER>
2492-26-4

> <UNII>
2K7B30DX7O

$$$$