PCQ
  Mrv0541 02231216522D          

 18 19  0  0  0  0            999 V2000
    1.4289   -2.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03346

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

> <INCHI_KEY>
YCYDXOVJXVALHY-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4O2

> <MOLECULAR_WEIGHT>
323.987

> <EXACT_MASS>
321.912190264

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5020693634779363

> <JCHEM_AVERAGE_POLARIZABILITY>
28.98468811270222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.429519239999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.792829019575723

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.11365497846286

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4976826989129215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
74.3752

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03346

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,3',5,5'-tetrachlorobiphenyl-4,4'-diol

> <SYNONYMS>
3,3',5,5'-Tetrachloro-4,4'-biphenyldiol

$$$$