Mrv1652306131721592D          

 30 32  0  0  0  0            999 V2000
    1.5356   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.3509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -0.4741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -0.4741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -3.3616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.2346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.6636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05835

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05835

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NS-3728

> <SYNONYMS>
Endovion; N-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[3,5-bis(trifluoromethyl)phenyl]urea

$$$$