72139
  -OEChem-10061700203D

 15 16  0     0  0  0  0  0  0999 V2000
    1.9265    1.4254    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.2008    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.9724   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.6116   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -0.4843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.9043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -1.1368    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.6802   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -0.3637   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.0367   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.2768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.2212    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    2.7643   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    1.6312   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  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 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13343

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(SC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H

> <INCHI_KEY>
SLYPOVJCSQHITR-UHFFFAOYSA-N

> <FORMULA>
C7H4O3S

> <MOLECULAR_WEIGHT>
168.17

> <EXACT_MASS>
167.988115163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.040453343645986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2H-1,3-benzoxathiol-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.0554997483333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.349653395618861

> <JCHEM_PKA_STRONGEST_BASIC>
-5.802385701010563

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.9578

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tioxolone

> <JCHEM_VEBER_RULE>
0

$$$$