9944000
  -OEChem-09052311053D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.1737    3.4564    0.3978 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.8493   -1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -4.3123    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0257    0.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.6261   -0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0027   -0.2200    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -1.9242    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.3069   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.4585   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.7827   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -2.4298   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.1840    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.0073   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.3660   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.5622    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.5080    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    0.4206    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -3.7302    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.3792   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.5753    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    2.4839    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.7544    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -1.8637    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -2.6962    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.0872   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.7844   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7260   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -2.6192   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.2472    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -0.0708   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.3305   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.1013    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    0.8269    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -4.1481   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    3.0891   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.6613    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)CCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <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

> <INCHI_KEY>
BBYAFETUIKMLSF-UHFFFAOYSA-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>
29.884212659362166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_PKA_STRONGEST_ACIDIC>
16.59831138087806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.260906604293099

> <JCHEM_POLAR_SURFACE_AREA>
50.089999999999996

> <JCHEM_REFRACTIVITY>
81.10470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
citalopram aldehyde

> <JCHEM_VEBER_RULE>
0

$$$$