Mrv0541 05061306342D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11254

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

> <INCHI_KEY>
WFJIVOKAWHGMBH-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003010296893116631

> <JCHEM_AVERAGE_POLARIZABILITY>
22.978834395187228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.102379887

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.910620947081043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552104799647893

> <JCHEM_PKA_STRONGEST_BASIC>
-5.620601061009044

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.06600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11254

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexylresorcinol

> <SYNONYMS>
4-hexyl-1,3-benzenediol; 4-hexylresorcinol; Hexylresorcinol

> <PRODUCTS>
Antiseptic Sore Throat Loz(honey Eucalyp.fl); Antiseptic Sore Throat Loz(mint Menthol Flv); Antiseptic Sore Throat Loz. (lemon Flavour); Antiseptic Throat Lozenges (with Hexylresorcinol); AnubisMed; Avapta; Bradosol Lozenges Extra Strength 3.5mg; Bradosol Lozenges Extra Strength 3.5mg Mint; Bradosol Lozenges Regular Strength 2.4mg (cherry, Mint, Lemon, Orange, Honey-eucalyptus); Bradosol Multiflavour Loz 2.4mg; Bronchodex Past.antisep.-s.miel Et Eucalypt.; Bronchodex Past.antisept. Extra Fortes-S.cer; Bronchodex Pastilles Antiseptiques-S.cerise; Bronchodex Pastilles Antiseptiques-S.menthe; Cherry Antiseptic Throat Lozenges 2.4mg/loz; Green Guard Sore Throat Relief; Honey Eucalyptus Antiseptic Throat Loz 2.4mg; Lemon Menthol Antiseptic Throat Loz 2.4mg; Medi-First Plus Sore Throat Max; Medique Sepasoothe; Mint Antiseptic Throat Lozenges 2.4mg/loz; Mucinex Instasoothe Sore Throat Plus Cough Relief; Mucinex Instasoothe Sore Throat Plus Pain Relief; Mucinex Instasoothe Sore Throat Plus Soothing Comfort; Myxcin-C; Otis Clapp Thorets; S.T.37; Soothe Aid Loz 2.4mg; Strepsils Anaesthetic Formula; Strepsils Extra Black Cherry; Sucrets Cherry Vapour Action Loz; Sucrets Extra Strength Cherry Lozenges; Sucrets Extra Strength Mint Loz; Sucrets Honey Lemon Vapour Action Loz; Sucrets Original Mint; Sucrets Regular Mint Loz; Throat Loz 2.4mg Cherry

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