B82
  Mrv0541 02241213252D          

 27 28  0  0  0  0            999 V2000
    1.2080    0.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -4.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27  9  2  0  0  0  0
 27 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07429

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC(=CC=C1Br)C(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

> <INCHI_KEY>
VNOMZKMKBNFCMC-UHFFFAOYSA-N

> <FORMULA>
C18H19BrN2O5S

> <MOLECULAR_WEIGHT>
455.323

> <EXACT_MASS>
454.019805065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996442758331542

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47593543867411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.9084649653333323

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.011560520400618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5513868715385093

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1095418370467645

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
107.919

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

$$$$