Mrv1718005151812512D          

 10 10  0  0  0  0            999 V2000
   -0.0053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14026

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(S)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

> <INCHI_KEY>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

> <FORMULA>
C7H6O2S

> <MOLECULAR_WEIGHT>
154.186

> <EXACT_MASS>
154.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.893289235811134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylbenzoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.7240359036666664

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.188304738844692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338672645798711

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.324

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiosalicylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiosalicylic acid

> <SYNONYMS>
2-Carboxythiophenol; 2-Mercaptobenzoic acid; 2-Sulfanylbenzoic acid; 2-Thiosalicylic acid; o-Benzoic acid thiol; o-Carboxythiophenol; o-Mercaptobenzoic acid; o-Mercaptobenzösäure; o-Sulfhydrylbenzoic acid; o-Thiosalicylic acid; Thiophenol-2-carboxylic acid; Thiosalicylate; Thiosalicylic acid

> <INTERNATIONAL_BRANDS>
Pirosal; Thiocyl

$$$$