Mrv2304 05182317112D          

 25 27  0  0  0  0            999 V2000
   -0.7495    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    2.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -2.6025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.6975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8929    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8929   -0.1273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  2  21   1  25  -1
M  END
> <DATABASE_ID>
DBMET03672

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
DIOGFDCEWUUSBQ-FQEVSTJZSA-N

> <FORMULA>
C20H21FN2O2

> <MOLECULAR_WEIGHT>
340.398

> <EXACT_MASS>
340.158706087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000197912888051

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08529790147007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide

> <JCHEM_LOGP>
2.639929023000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
56.08

> <JCHEM_REFRACTIVITY>
96.0651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03672

> <NAME>
Escitalopram N-oxide

> <UNII>
JMR4KG3QUN

$$$$