97032
  -OEChem-10051720133D

 24 25  0     0  0  0  0  0  0999 V2000
    3.6509    2.6252   -0.7069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    2.6252    0.7069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -2.6263    0.7057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -2.6263   -0.7056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.0006   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -0.0006    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.0007    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.0007   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.1662    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.1662   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.1672   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.1673    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    1.1668   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    1.1668    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -1.1667    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -1.1667   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.0001    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -0.0001   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.0821    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -2.0821   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    2.0833   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    2.0834    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    0.8907   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    0.8907    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$