4813
  Mrv0541 02231217562D          

 19 20  0  0  0  0            999 V2000
    4.9509    2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04813

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

> <INCHI_KEY>
JFIOVJDNOJYLKP-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4O2S

> <MOLECULAR_WEIGHT>
356.052

> <EXACT_MASS>
353.884260954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0208475024360268

> <JCHEM_AVERAGE_POLARIZABILITY>
31.299442100015415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.971043341666666

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532974262311745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.886164253814898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2322309612046505

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.92310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04813

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Bithionol

> <SYNONYMS>
2-Hydroxy-3,5-dichlorophenyl sulfide; 2-Hydroxy-3,5-dichlorophenyl sulphide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide; 2,2'-sulfanediylbis(4,6-dichlorophenol); 2,2'-Thiobis(4,6-dichlorophenol); Bis(3,5-dichloro-2-hydroxyphenyl) sulfide; Bithionol; Bithionol sulfide; Bithionolate; Bithionolum; Bitionol

> <INTERNATIONAL_BRANDS>
Actamer; Bidiphen; Bisoxyphen; Bithin; Bitin; Lorothidol; Lorothiodol; Neopellis; Nobacter; Vancide BL

> <SALTS>
Bithionolate sodium

$$$$