AND [H]OC1(C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])([H])C([H])([H])NC([H])([H])C1([H])[H]
  Mrv1718010261720062D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 H -8.0021 4.62 0 0
M  V30 2 C -6.6684 3.85 0 0
M  V30 3 C -5.3347 4.62 0 0
M  V30 4 H -5.3347 6.16 0 0
M  V30 5 C -4.001 3.85 0 0
M  V30 6 C -4.001 2.31 0 0
M  V30 7 H -2.6674 1.54 0 0
M  V30 8 C -5.3347 1.54 0 0
M  V30 9 H -5.3347 0 0 0
M  V30 10 C -6.6684 2.31 0 0
M  V30 11 F -8.0021 1.54 0 0
M  V30 12 C -2.6674 4.62 0 0
M  V30 13 O -2.6674 6.16 0 0
M  V30 14 C -1.3337 3.85 0 0
M  V30 15 H -2.0248 2.4738 0 0
M  V30 16 H -0.6425 2.4738 0 0
M  V30 17 C 0 4.62 0 0
M  V30 18 H 0.6912 5.9962 0 0
M  V30 19 H -0.6912 5.9962 0 0
M  V30 20 C 1.3337 3.85 0 0
M  V30 21 O 2.6674 4.62 0 0
M  V30 22 O 1.3337 2.31 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 2 10
M  V30 11 1 10 11
M  V30 12 1 5 12
M  V30 13 2 12 13
M  V30 14 1 12 14
M  V30 15 1 14 15
M  V30 16 1 14 16
M  V30 17 1 14 17
M  V30 18 1 17 18
M  V30 19 1 17 19
M  V30 20 1 17 20
M  V30 21 1 20 21
M  V30 22 2 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
> <DATABASE_ID>
DBMET01676

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01676

> <NAME>
p-Fluorobenzoylpropionic acid and 4-(4-chlorophenyl)-4-hydroxypiperidine

> <UNII>
V2Z6N6JC9Z

$$$$