101359
  -OEChem-10261720063D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.8608   -0.9444   -0.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    2.1000    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.0528    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.7095   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.1297    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.5317   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.8899    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    0.3993    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -0.9579    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163    1.3239   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.4161    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    0.8659   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.5015   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -0.5043   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.7423    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.7708   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.1473   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.1706    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -1.7023    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    2.3940   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -2.4827    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.5754   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.6280    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C([H])([H])C([H])([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

> <INCHI_KEY>
WUYWHIAAQYQKPP-UHFFFAOYSA-N

> <FORMULA>
C10H9FO3

> <MOLECULAR_WEIGHT>
196.177

> <EXACT_MASS>
196.053572313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.349189176330533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4984580179999998

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.903449961272074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6683570574274054

> <JCHEM_PKA_STRONGEST_BASIC>
-7.445833134102566

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
47.5705

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-fluorophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$