5443
  -OEChem-05151812513D

 16 16  0     0  0  0  0  0  0999 V2000
    0.5183   -2.5101   -0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.4449    1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.4402   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.2667   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.9704   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.4431   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.0313    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.3824   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.1451    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.3893   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.4140   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.9825    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.2983   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.0982    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -3.3023    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.5278    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NBOMNTLFRHMDEZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$