4TR
  Mrv0541 02231217472D          

 27 29  0  0  0  0            999 V2000
    0.6589   -3.3244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -2.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -4.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    4.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -1.9654    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 27  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04600

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

> <INCHI_KEY>
GHDKYBCUDPSXGJ-UHFFFAOYSA-N

> <FORMULA>
C16H13BrN6O3S

> <MOLECULAR_WEIGHT>
449.282

> <EXACT_MASS>
447.995321649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005704109199442242

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52046005526234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.3698873663333329

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20481857996781

> <JCHEM_PKA_STRONGEST_BASIC>
2.7489894746951666

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
115.59070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

$$$$