16685
  -OEChem-10051722533D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.0032   -3.0994    0.6525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    2.9568   -0.8475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    1.5701    1.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    1.4540    1.1953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.7273   -1.2733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.8297   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.8264   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -1.4254    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.5274   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.2837   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -0.6692    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7391    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -0.2084   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.6855    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -0.0337    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.4969   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.5842    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    1.0043   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -1.1353    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.2177    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.2650   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.0249    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.9736   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

> <INCHI_KEY>
QUWSDLYBOVGOCW-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4S

> <MOLECULAR_WEIGHT>
324.04

> <EXACT_MASS>
321.8944322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
29.573434225504858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
6.578173985

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.9613

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasul

> <JCHEM_VEBER_RULE>
1

$$$$