48229
  -OEChem-10051722083D

 43 46  0     1  0  0  0  0  0999 V2000
   -7.4109    0.5234    0.8629 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -1.3196    0.2521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -0.3988    2.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.6861    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.5262    0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    3.0519   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.7148    1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    0.3496   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.8962   -1.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.3883    0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6662   -0.0381    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.9336   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -1.1921    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    2.0317   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593    0.8121   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.2766   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.3459    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -0.3498   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.9784   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -0.2459    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    0.8783   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    0.1459    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    0.6719    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -2.5615   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    2.1418   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.9329   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.6678   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -3.5340   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.1137    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -3.1534   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.5162    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -1.9620    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    1.5840   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -2.2439    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727   -0.4868   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    1.0470   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -0.8331    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.8513    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    2.7257   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963    2.3595   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    3.6496   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -4.5580   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -3.8742   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  2  0  0  0  0
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 13 32  1  0  0  0  0
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 28 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)

> <INCHI_KEY>
ANMLJLFWUCQGKZ-UHFFFAOYSA-N

> <FORMULA>
C21H13F3N2O4

> <MOLECULAR_WEIGHT>
414.34

> <EXACT_MASS>
414.082741396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83365779478491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
6.653585348333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.366060525587272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.331763281805252

> <JCHEM_PKA_STRONGEST_BASIC>
3.5007813085184614

> <JCHEM_POLAR_SURFACE_AREA>
77.52000000000001

> <JCHEM_REFRACTIVITY>
100.10629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talniflumate

> <JCHEM_VEBER_RULE>
0

$$$$