24986824
  -OEChem-12152013033D

 40 42  0     0  0  0  0  0  0999 V2000
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   -0.9812   -1.4709    0.9963 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -1.9574    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050    1.4278    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    1.8856    1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.5964   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -1.6008   -0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    0.5133   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.4839    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.5681   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.5638   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.5099    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    1.5912   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.4825    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.7378    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.6774    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -0.4205   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.7657    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    1.6495    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.1532    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.4280    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -1.1622    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821   -2.3902   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -2.5574   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.1295    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -1.9123    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    2.3668   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.3323    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4645   -1.6897    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    2.6521    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    2.5794    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835    0.4793    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -1.0267    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102   -3.1924   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -3.4968   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8942   -1.4532   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    2.2931    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
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 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1)C1=CC(F)=C(NC2=C(C=CC=N2)C(O)=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
OMPATGZMNFWVOH-UHFFFAOYSA-N

> <FORMULA>
C19H14F2N2O3

> <MOLECULAR_WEIGHT>
356.329

> <EXACT_MASS>
356.097248645

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996854622067466

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61735642608179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3,5-difluoro-3'-methoxy-[1,1'-biphenyl]-4-yl}amino)pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.020969563519337

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.982775481871093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5506874249594063

> <JCHEM_PKA_STRONGEST_BASIC>
3.9452181368327777

> <JCHEM_POLAR_SURFACE_AREA>
71.44999999999999

> <JCHEM_REFRACTIVITY>
91.98919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$