68869
  -OEChem-10061700193D

 33 35  0     1  0  0  0  0  0999 V2000
   -6.9212   -0.5772    0.0955 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.3285    0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.1911    0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -1.3786    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.8222   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706    0.1507   -0.3937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0321    0.5159   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.0977   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -0.4703   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.2195    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.8351    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.2234    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -0.3574   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.0674   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.0990   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.8802    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.9891    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.3498   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8276    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -1.5112   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.4224    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.0433   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.4950   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5887    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    3.2406    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.3339   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.3449   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -0.4696   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    1.9792    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -2.2133   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662    1.6748    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -2.4842   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -1.8492    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](C(O)=O)C1=CC=C2OC(=NC2=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1

> <INCHI_KEY>
ARPYQKTVRGFPIS-VIFPVBQESA-N

> <FORMULA>
C16H12FNO3

> <MOLECULAR_WEIGHT>
285.274

> <EXACT_MASS>
285.080121413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.993129737419185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.6680721600000004

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.588595193899142

> <JCHEM_PKA_STRONGEST_BASIC>
0.11816283435905905

> <JCHEM_POLAR_SURFACE_AREA>
63.33

> <JCHEM_REFRACTIVITY>
83.9232

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunoxaprofen

> <JCHEM_VEBER_RULE>
0

$$$$