1396
  -OEChem-10051720163D

 37 39  0     0  0  0  0  0  0999 V2000
    1.3358    5.9518   -0.1013 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.7081   -0.0538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019   -1.0679    0.0582 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -2.6620   -1.0197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -2.6212    1.1592 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -2.5988   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.4432    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.6056    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.6319    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -2.5771    1.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.6228   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.8658   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.8784   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.3798    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -1.0238    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.0414    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -2.0275   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -1.3827   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -0.2184    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -2.2873   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    2.4991    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.4716   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -1.8287    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    3.7131    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    3.6857   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    4.3064   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    1.1131    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8547    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -2.7463   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.4757    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.2022   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.0614    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    2.0001   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.1857    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    4.1346   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -3.5836    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -2.1094    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$