1069140
  -OEChem-10051721003D

 30 31  0     0  0  0  0  0  0999 V2000
    4.3609    2.2623    1.2670 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    3.4657    0.5237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -2.3017    0.3980 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -3.1274   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -2.6695    1.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.5749   -2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -0.6483   -2.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -2.0634   -0.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.6708    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -1.0407   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.0866   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -1.1834    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.2859   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    0.1858    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.0713   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.1987    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    1.0000   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.4717    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.9287    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.8788    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    0.2639   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.2025   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.0621    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.9515   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.1115    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    1.9496   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.3270    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    1.3047   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.1458    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6855   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$