18807
  -OEChem-10051720343D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.8505   -1.7413    0.3502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -1.2922    0.7515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    1.2552   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.3115    0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.5559   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.6646   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.0975    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.6766   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.0372    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.6870   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.3838    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.3904   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.8603    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.5678    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0817   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.5457    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.0959   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.0202    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1739   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.7976    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.3574   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.0496    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.1068   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.5162    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
BYNQFCJOHGOKSS-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2O2

> <MOLECULAR_WEIGHT>
255.097

> <EXACT_MASS>
253.990134914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16685863075283766

> <JCHEM_AVERAGE_POLARIZABILITY>
23.875888880631496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6983700242722435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7299902448131776

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$