Mrv1652306031606512D          

 23 25  0  0  1  0            999 V2000
    4.5063   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2221   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.6761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8737    0.9937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -5.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
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 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  6  0  0  0
 19 16  1  1  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  3  0  0  0  0
 22  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043373

> <DATABASE_NAME>
chemdb

> <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>
33.34607764141968

> <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>
88.7255

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-desmethylcitalopram

> <CAS>
144025-14-9

$$$$