Mrv1909 09121917472D          

 23 25  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
    0.0350    0.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8673    0.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -0.3906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 21  1  1  0  0  0  0
 21  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
 21 17  1  0  0  0  0
 21 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
DBMET02783

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1/t18-/m0/s1

> <INCHI_KEY>
JSYNRZJODZWUKX-SFHVURJKSA-M

> <FORMULA>
C18H13FNO3

> <MOLECULAR_WEIGHT>
310.305

> <EXACT_MASS>
310.088495026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.393877355862678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1719945236666662

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.641666973047928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261814225889148

> <JCHEM_POLAR_SURFACE_AREA>
73.14999999999999

> <JCHEM_REFRACTIVITY>
92.86720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylescitalopram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02783

> <NAME>
Escitalopram propionic acid

$$$$