PCB
  Mrv0541 02241214032D          

 24 25  0  0  0  0            999 V2000
    0.3525   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -2.0627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.8877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.4123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.8873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08373

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

> <INCHI_KEY>
RDBKPLOYRMCFIY-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl4O4S2

> <MOLECULAR_WEIGHT>
448.169

> <EXACT_MASS>
445.877461016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.003351315681754e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84985462644807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2',5,5'-tetrachloro-4,4'-dimethanesulfonyl-1,1'-biphenyl

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7172669680000006

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.397329092897873

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795123850503467

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
98.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL

$$$$