DCN
  Mrv0541 02231217392D          

 16 17  0  0  0  0            999 V2000
    0.8800    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.9558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.9942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04393

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(OC2=CC=C(Cl)C=C2)C=CC(Cl)=C1

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

> <INCHI_KEY>
InChIKey=BYNQFCJOHGOKSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.875888880631436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
253.990134914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-(4-chlorophenoxy)phenol

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.37805703

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
255.097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.698370024209375

> <JCHEM_PKA_STRONGEST_BASIC>
-6.673594852144002

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
63.889300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclosan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diclosan

$$$$