4615423
  -OEChem-04051813423D

 20 20  0     0  0  0  0  0  0999 V2000
    2.4435   -0.0019    0.2618 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.0119   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.1328   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.1944    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.3080    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.0029    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.0075   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.2083   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -1.2077   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    1.2030   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.2129   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    0.0085    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    2.1579    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -2.1533    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    2.1457   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.1596   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.8661    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.8946    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.0015   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.4706   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02031

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OS(=O)(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
WGNAKZGUSRVWRH-UHFFFAOYSA-N

> <FORMULA>
C7H8O4S

> <MOLECULAR_WEIGHT>
188.201

> <EXACT_MASS>
188.014329434

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.167826547239486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
1.7077885373333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403797360664067

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$