BP6
  Mrv0541 02231216492D          

 16 17  0  0  0  0            999 V2000
   -0.1552   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.5150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03259

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H

> <INCHI_KEY>
MCZUCSAAGDCHHN-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2O2

> <MOLECULAR_WEIGHT>
255.097

> <EXACT_MASS>
253.990134914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012005527719280217

> <JCHEM_AVERAGE_POLARIZABILITY>
23.635727686023404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',6'-dichloro-[1,1'-biphenyl]-2,3-diol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.221429887333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37732079222319

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.91559314554045

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306919951615971

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
64.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03259

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',6'-Dichloro-Biphenyl-2,6-Diol

$$$$