MRX
  Mrv0541 02241213562D          

 21 23  0  0  0  0            999 V2000
    2.3804    0.4653    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    1.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08211

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(C2=CC(Br)=CC=C2N1)S(=O)(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)

> <INCHI_KEY>
FEPUPYVRZUWCQB-UHFFFAOYSA-N

> <FORMULA>
C13H14BrN3O3S

> <MOLECULAR_WEIGHT>
372.238

> <EXACT_MASS>
370.993924666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.218367542228624e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75128327910882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(pyrrolidine-1-sulfonyl)-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0705822200000004

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.339072349792398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56050928751223

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8864103293458434

> <JCHEM_POLAR_SURFACE_AREA>
96.26

> <JCHEM_REFRACTIVITY>
83.21549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide

$$$$