66824
  -OEChem-06132013153D

 17 17  0     0  0  0  0  0  0999 V2000
    4.0880    0.0004   -0.0496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.0002    0.1020 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.2603    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156    1.2591    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    0.0005   -1.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.0000    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.2080    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.2080    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    1.2081    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -1.2078    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.0002   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    2.1603    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -2.1604    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    2.1570   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -2.1566   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.8602   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.8616   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00977

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$