324690
  -OEChem-10051721023D

 28 28  0     0  0  0  0  0  0999 V2000
    3.0896    0.0050   -0.0819 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.0012    1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.2576   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.2709   -0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.0017    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    0.0026   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.7308    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.7226   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.4149    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -1.2051   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.2109   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    0.0040   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -1.2043   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.2117   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2627    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.7076    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -1.7852    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.7769   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.6990   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.2487   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.3545    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    1.9852    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.9914   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -2.1564   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.1759    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -2.1565   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    2.1647   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.7888    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)

> <INCHI_KEY>
LZQMCUIWYRQLOG-UHFFFAOYSA-N

> <FORMULA>
C10H14O3S

> <MOLECULAR_WEIGHT>
214.281

> <EXACT_MASS>
214.066365004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999982789547

> <JCHEM_AVERAGE_POLARIZABILITY>
22.206159238162854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
2.6992088033333337

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7642077088681718

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
55.3464

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$