6899
  -OEChem-05181816263D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.7191   -0.8838    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.8835    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.1135   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7480    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    1.3442   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.3442    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.0416   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.9024   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.9025    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.1277   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -2.4213   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

> <INCHI_KEY>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.0

> <EXACT_MASS>
161.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.087459430503708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorophenol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.475947868577471

> <JCHEM_PKA_STRONGEST_BASIC>
-7.494303934921224

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$