84746
  -OEChem-10061700303D

 46 47  0     0  0  0  0  0  0999 V2000
    2.0794    1.7949   -0.0720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.4983    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.5070   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    2.5688   -1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.8711   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.9132   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -0.0813    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.2502   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    0.1816   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    0.0098   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.0849    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -2.3084    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.1018    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.1732   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.1535    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.1585    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.2454    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    1.3421   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    1.2553   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    1.1239   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -0.0797    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.3607   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -2.8994   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -2.8636    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942   -2.2517    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.8700    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.4025    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    0.4728    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.4121   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -0.9675   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.3174   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -2.1335    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.1109    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -3.2293    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    2.1885   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    2.3474   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    0.9832   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    2.0699   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    1.2369   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.8257    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -0.1195    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -0.9397    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -1.3096   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -1.4769   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -2.2714   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    1.9401    2.1586 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  8  1  0  0  0  0
  2 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C2C(C=CC(=C2S(O)(=O)=O)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)

> <INCHI_KEY>
WBEBQCINXJDZCX-UHFFFAOYSA-N

> <FORMULA>
C18H24O3S

> <MOLECULAR_WEIGHT>
320.45

> <EXACT_MASS>
320.144615807

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70369199784768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butylnaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
5.233741830666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2050808878116541

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
90.46249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibunate

> <JCHEM_VEBER_RULE>
0

$$$$