23649154
  -OEChem-10051722363D

 51 55  0     0  0  0  0  0  0999 V2000
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    2.2058   -0.5503    1.9500 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.4131    0.0138 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -1.1183   -0.6940 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755   -2.0733    1.1348 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540   -2.9353   -0.7922 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -1.6186   -2.2515 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    2.8070   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    0.1628   -0.9233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633    0.5510    1.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.9143   -1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.1969   -1.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    3.5429   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.1297   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    0.5649   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    1.8492   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    2.7758   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    1.3434    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.7053    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.9919    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.3641   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    2.3370    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    2.9673    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.9427   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402   -1.4592    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    1.0812   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.1438    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.2373    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.3275   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.2915    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -1.1409    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -1.7483   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478   -1.8501   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -1.3915    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4586   -2.8098   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0182   -2.3512    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2439   -3.0602   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    4.5412   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    3.7220   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.7347   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    3.7415    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    2.5048    2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    3.6652    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -2.4505    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    2.0694   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.3586    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    0.7467   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596   -0.8585    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6342   -3.3619   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6298   -2.5466    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0309   -3.8075   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1C1=NC2=CN(CC3=CC=C(N=N3)C3=CC=C(C=C3C(F)(F)F)C(F)(F)F)C=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2

> <INCHI_KEY>
XBEQSQDCBSKCHJ-UHFFFAOYSA-N

> <FORMULA>
C25H14F7N5

> <MOLECULAR_WEIGHT>
517.411

> <EXACT_MASS>
517.113742612

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45659673964969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridazine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.895897150000001

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9569761979411724

> <JCHEM_POLAR_SURFACE_AREA>
56.49

> <JCHEM_REFRACTIVITY>
132.2199

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-bis(trifluoromethyl)phenyl]-6-{[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl}pyridazine

> <JCHEM_VEBER_RULE>
0

$$$$