BBS
  Mrv0541 02241213262D          

 14 14  0  0  0  0            999 V2000
   -0.0386    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.1860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07440

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-TERT-BUTYLBENZENESULFONIC ACID

$$$$