11162230
  -OEChem-05182313233D

 36 38  0     1  0  0  0  0  0999 V2000
   -4.1623    3.4517   -0.4153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.8339    1.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -4.3012   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    1.0039   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.6282    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085   -0.2287   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -1.9335   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.3060    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.4553    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -0.7682    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.3850    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.1621   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.0047    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    0.5461   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.3749    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.4829   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.4053   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -3.6627   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.5586   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    2.3874    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    2.4793   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    0.7354   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.7204   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.8909   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.7680    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.0652    3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -2.5784    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.6544    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.2180   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.0659    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.1289   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.3496    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.7916   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.0153    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    1.6346   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    3.1069    1.7717 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>
DBMET03673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$