A19
  Mrv0541 02241213202D          

 21 22  0  0  0  0            999 V2000
    1.0487    3.4282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.1282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.3467    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07309

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

> <INCHI_KEY>
JDVLYAYDIMUAAC-UHFFFAOYSA-N

> <FORMULA>
C13H9BrClNO4S

> <MOLECULAR_WEIGHT>
390.637

> <EXACT_MASS>
388.912418825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.143449292584725

> <JCHEM_AVERAGE_POLARIZABILITY>
31.948748008021937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.491291309666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.773728678918157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87373444632845

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
82.574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

$$$$