Mrv1909 09121916572D          

 23 25  0  0  0  0            999 V2000
    3.4896    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2541   -2.6624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    2.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  6  0  0  0
 18 15  1  1  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  3  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 18 22  1  0  0  0  0
  6 23  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02781

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/t19-/m0/s1

> <INCHI_KEY>
PTJADDMMFYXMMG-IBGZPJMESA-N

> <FORMULA>
C19H19FN2O

> <MOLECULAR_WEIGHT>
310.372

> <EXACT_MASS>
310.148141403

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34607764142069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.3812562689999996

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53921157969947

> <JCHEM_POLAR_SURFACE_AREA>
45.05

> <JCHEM_REFRACTIVITY>
88.72550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylescitalopram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02781

> <NAME>
S-desmethylcitalopram

> <UNII>
68457TFE9P

$$$$