71587684
  -OEChem-10061700043D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.6379   -4.4616    0.0190 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -2.5708   -0.0085 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -3.3143    1.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -3.3194   -1.0876 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    2.0385   -0.0228 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    3.1974   -1.1068 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    3.2034    1.0619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.7449    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    0.4525   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.0745    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    2.4111   -0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    2.3608    0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    3.6227   -0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    3.6409    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.2714   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.1949   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    1.2013   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    1.3801   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -1.0160   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -0.0862   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.5387    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218    0.2135    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -2.5713   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    2.3862   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.5342   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.9322    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -0.4276    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.6525   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501   -2.5734    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -1.8210    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    2.3855   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -1.9176   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.2255   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.4200   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.0897   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -2.5792    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938    0.1308    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -2.3053    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    4.4760   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  2  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 36  1  0  0  0  0
 27 30  2  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(=CC(NC(=O)NC2=C(C=CC(Br)=C2)C2=NNN=N2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

> <INCHI_KEY>
OQRAKHDEGGGWQO-UHFFFAOYSA-N

> <FORMULA>
C16H9BrF6N6O

> <MOLECULAR_WEIGHT>
495.183

> <EXACT_MASS>
493.992541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20069203415041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.822699632999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.726639918602467

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21716012262476

> <JCHEM_PKA_STRONGEST_BASIC>
-1.48542218523583

> <JCHEM_POLAR_SURFACE_AREA>
95.59

> <JCHEM_REFRACTIVITY>
112.98520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$