5564
  -OEChem-10051721243D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.9929    2.6476    1.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -1.2993    1.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.7896    0.3951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.1637   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5101   -2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.5912   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.4855   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.2636   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.3342    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    1.0681    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.7824   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.3210   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.2503    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    0.3617    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -1.4885   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.5780    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -0.9166    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.5915    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.2373   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.5762   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -0.4429    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    0.8067    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -2.4828   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.2175   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(Cl)=CC=C1OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <INCHI_KEY>
XEFQLINVKFYRCS-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl3O2

> <MOLECULAR_WEIGHT>
289.542

> <EXACT_MASS>
287.951162589

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1726123591182033

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92401369691182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.982101706333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.680637141174448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7626176476453383

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
68.6941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$