1FN
  Mrv0541 02241213032D          

 34 38  0  0  0  0            999 V2000
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   -1.0850   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7729    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    3.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.2687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    4.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -5.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
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  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
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  3 25  2  0  0  0  0
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
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 20 21  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06896

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)N1C=CC=C(C(=O)NC2=CC=C(OC3=CC=NC4=C3C=CN4)C(F)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)

> <INCHI_KEY>
OBSFXHDOLBYWRJ-UHFFFAOYSA-N

> <FORMULA>
C25H16F2N4O3

> <MOLECULAR_WEIGHT>
458.4163

> <EXACT_MASS>
458.119046808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013126821058103394

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8579769207899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.9542840783333326

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166983071488369

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.096558442377146

> <JCHEM_PKA_STRONGEST_BASIC>
4.1190177501653835

> <JCHEM_POLAR_SURFACE_AREA>
87.32

> <JCHEM_REFRACTIVITY>
122.62700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

$$$$