KLT
  Mrv0541 02241213492D          

 22 24  0  0  0  0            999 V2000
    2.4190    1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.3402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    2.6750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4280    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -1.0071    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08046

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC(=CC=C1Cl)[C@@]1(O)NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JIVPVXMEBJLZRO-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.090172898326447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.012805247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
338.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.223931695226906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579575904845667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.632794743888779

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
81.3005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthalidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide

$$$$