24737629
  -OEChem-10051722543D

 50 54  0     0  0  0  0  0  0999 V2000
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   -0.6255   -0.9550   -1.7582 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4445    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -1.3883    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -2.5340    0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.6614    0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    0.4402    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885   -0.6564   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.2058    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -0.8732   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -0.3840    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    1.1092   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288   -1.5034   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -0.5150    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.1137   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589   -1.6286   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7337   -1.1380    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    2.1685    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.0629   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    1.1217   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.1725    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.0669   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    1.1262   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -0.0794   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    2.3364   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.0746    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    2.3412    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.1357    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987   -1.3212    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -3.3149    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    1.4183   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -1.5840   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.3144   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    1.1421    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.5196    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.9418    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    2.1456   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.6178   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -1.8934   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150   -0.1471    2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3883   -2.1160   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967   -1.2505    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    3.0000    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.7572   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.0333   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    3.2988   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    3.2836    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    1.1907    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.6517    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756   -4.3941    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
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  3 36  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
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  7 31  1  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
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 28 48  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12886

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$