S58
  Mrv0541 02231216582D          

 26 28  0  0  0  0            999 V2000
   -1.6310    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -3.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -2.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.9723    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.4624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    0.4229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.9921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -2.5018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03477

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Br)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

> <INCHI_KEY>
OYZKFVIVPRQRQQ-UHFFFAOYSA-N

> <FORMULA>
C16H11BrF3N3O2S

> <MOLECULAR_WEIGHT>
446.242

> <EXACT_MASS>
444.970744563

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00025047536852917615

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43228517744268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.264773010333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.601062807452848

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4371812111724566

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
94.8158

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03477

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole

$$$$