276
  Mrv0541 02241213052D          

 32 35  0  0  0  0            999 V2000
    1.4217   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.2762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307    0.8472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.0222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.6722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 25  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06938

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC3=C(C=C2)N=C(NC2=CC(=C(Cl)C=C2)C(F)(F)F)N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)

> <INCHI_KEY>
ZJLSMLDOCGOURY-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF3N5O2

> <MOLECULAR_WEIGHT>
461.824

> <EXACT_MASS>
461.086637071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7867992823505725

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77488333715022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.608354379

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.997329018045868

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639804080488926

> <JCHEM_PKA_STRONGEST_BASIC>
7.564438699837442

> <JCHEM_POLAR_SURFACE_AREA>
91.92999999999999

> <JCHEM_REFRACTIVITY>
111.39350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide

$$$$