Mrv1652310211603012D          

 30 34  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    2.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5257    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    3.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    2.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 F   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 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
 25 29  2  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12886

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC(F)=C1CNC1CC2=CC=CC=C2C1)C1=CC=CC(=C1)C1=NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)

> <INCHI_KEY>
WIEDUMBCZQRGSY-UHFFFAOYSA-N

> <FORMULA>
C24H20F2N4

> <MOLECULAR_WEIGHT>
402.449

> <EXACT_MASS>
402.165602986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.020049797063365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3,5-difluoro-3'-(1H-1,2,4-triazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-2,3-dihydro-1H-inden-2-amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.5307047696666665

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.577099736888215

> <JCHEM_PKA_STRONGEST_BASIC>
8.110983407008737

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
125.49500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3,5-difluoro-3'-(1H-1,2,4-triazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-2,3-dihydro-1H-inden-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12886

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-1521498

$$$$