15684
  -OEChem-11281915153D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.3005    2.3434    0.1005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.1087   -0.2705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.6984   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.3430    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.5355    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.9253    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -1.4714    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.0653   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.3314    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.0630   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -1.4379    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.2856    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -2.4665    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.0539   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -2.2196    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.0715   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

> <INCHI_KEY>
DBHODFSFBXJZNY-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2O

> <MOLECULAR_WEIGHT>
177.02

> <EXACT_MASS>
175.9795702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.25546400190007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4-dichlorophenyl)methanol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.413985401333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.683605320340227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371910328831845

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4835

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$