Mrv1909 06132017152D          

 11 11  0  0  0  0            999 V2000
    1.2367   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00977

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
HHHDJHHNEURCNV-UHFFFAOYSA-N

> <FORMULA>
C6H6ClNO2S

> <MOLECULAR_WEIGHT>
191.635

> <EXACT_MASS>
190.980776838

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002064492530961074

> <JCHEM_AVERAGE_POLARIZABILITY>
16.96074438174793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1833212619999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.684289159502255

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
43.0207

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00977

> <NAME>
4-Chlorobenzenesulfonamide

> <CAS_NUMBER>
98-64-6

$$$$