Mrv1718012121822462D          

 24 26  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
    0.5200    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    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.0324    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
   -3.6074    2.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.5399    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   -2.6024    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  0  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
    3.6074    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
 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
M  END
> <DATABASE_ID>
DB01175

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <FORMULA>
C20H21FN2O

> <MOLECULAR_WEIGHT>
324.3919

> <EXACT_MASS>
324.163791509

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29621323231018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.26

> <JCHEM_REFRACTIVITY>
94.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
escitalopram

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01175

> <SECONDARY_ACCESSION_NUMBERS>
APRD00683

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Escitalopram

> <SYNONYMS>
(+)-Citalopram; (S)-Citalopram; Escitalopram; Escitalopramum; S-(+)-Citalopram; S(+)-Citalopram

> <PRODUCTS>
Ach-escitalopram; Act Escitalopram; Act Escitalopram ODT; Ag-escitalopram; Ag-escitalopram Tablets; Apo-escitalopram; Auro-escitalopram; Bio-escitalopram; Cipralex -10mg; Cipralex -15mg; Cipralex -20mg; Cipralex -5mg; Cipralex Meltz; Escitalopram; Escitalopram Oral Solution; Escitalopram Oxalate; Escitalopram Tablets; Escitalopram oxalate; Ipg-escitalopram; Jamp Escitalopram; Kye-escitalopram; Lexapro; M-escitalopram; Mar-escitalopram; Mint-escitalopram; Mylan-escitalopram; Nat-escitalopram; Nra-escitalopram; PMS-escitalopram; Pmsc-escitalopram; PramLyte; Riva-escitalopram; Sandoz Escitalopram; Taro-escitalopram; Teva-escitalopram

> <INTERNATIONAL_BRANDS>
Esertia

> <SALTS>
Escitalopram oxalate

$$$$