BP3
  Mrv0541 02231215502D          

 15 16  0  0  0  0            999 V2000
   -0.3924   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.5965    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
M  END
> <DATABASE_ID>
DB01925

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H

> <INCHI_KEY>
SNGROCQMAKYWRE-UHFFFAOYSA-N

> <FORMULA>
C12H9ClO2

> <MOLECULAR_WEIGHT>
220.652

> <EXACT_MASS>
220.029107239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00919819454363413

> <JCHEM_AVERAGE_POLARIZABILITY>
21.63715603456299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.6173852109999998

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45601526070776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.032542662222369

> <JCHEM_PKA_STRONGEST_BASIC>
-6.305389544417851

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
59.96080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01925

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Chloro-Biphenyl-2,3-Diol

$$$$