Mrv2304 05182317232D          

 22 24  0  0  0  0            999 V2000
    1.6509    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2541   -2.6624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    2.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  6  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  3  0  0  0  0
 20 11  1  0  0  0  0
 17 20  1  0  0  0  0
  5 21  2  0  0  0  0
 14 21  1  0  0  0  0
  8 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03673

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)[C@]1(CCC=O)OCC2=C1C=CC(=C2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2/t18-/m0/s1

> <INCHI_KEY>
BBYAFETUIKMLSF-SFHVURJKSA-N

> <FORMULA>
C18H14FNO2

> <MOLECULAR_WEIGHT>
295.313

> <EXACT_MASS>
295.100856858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.472356847963021e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74990386316967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <JCHEM_LOGP>
3.013378271333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
50.089999999999996

> <JCHEM_REFRACTIVITY>
81.10470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-3H-2-benzofuran-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03673

> <NAME>
Escitalopram propionaldehyde

$$$$