Mrv1572001261617002D          

 17 18  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11396

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(Cl)C=C1CC1=CC(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

> <INCHI_KEY>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

> <FORMULA>
C13H10Cl2O2

> <MOLECULAR_WEIGHT>
269.12

> <EXACT_MASS>
268.005785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.610802484684726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.665998552333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.859163721780059

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.217366154913809

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280328310148566

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.3666

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trivex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11396

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Dichlorophen

> <SYNONYMS>
2,2'-Methylenebis(4-chlorophenol); Dichlorophen; Dichlorophene; Dichlorophenum; Diclorofeno

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