4765
  -OEChem-02221912513D

 17 17  0     0  0  0  0  0  0999 V2000
    2.1297   -0.0024    0.0887 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.0038   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660    0.0039   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    1.2601    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -1.2684    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.0011    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    1.2077    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -1.2084    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    1.2093    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.2067   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    0.0022   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    2.1597    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -2.1620    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    2.1540   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -2.1537   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.7917   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.9160   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
FEPBITJSIHRMRT-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.17

> <EXACT_MASS>
173.998679847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.195147292304798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
0.8505872109999998

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.874532767164643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5869717901177323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.104132629957409

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.6614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$