Mrv0541 02231218082D          

 18 19  0  0  0  0            999 V2000
    2.4751   -2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05377

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

> <INCHI_KEY>
RZXLPPRPEOUENN-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2O3S

> <MOLECULAR_WEIGHT>
303.161

> <EXACT_MASS>
301.957120226

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.269720408429606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorophenyl 4-chlorobenzene-1-sulfonate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.398161056666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
70.55000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05377

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Chlorfenson

> <SYNONYMS>
4-Chlorophenyl 4-chlorobenzenesulfonate; Ester sulfonate

$$$$