2406
  -OEChem-10051720423D

 25 26  0     0  0  0  0  0  0999 V2000
    4.8837   -1.4513   -0.1118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.4514   -0.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.8289   -2.0819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -2.8289   -2.0821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    1.9566 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.6692    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6691    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.2337    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.2335    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -0.6224    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.6223    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    1.3008   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.3008   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.4114   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.4113   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.5120   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -1.5119   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.6557   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.6558   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.9801   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.9805   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.8218   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8218   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.6650    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    1.6651    2.2336 H   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
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  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
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$