Mrv1909 09121917132D          

 22 24  0  0  0  0            999 V2000
    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    1.3517    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
  4  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  6  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  3  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 17 21  1  0  0  0  0
  5 22  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02782

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1

> <INCHI_KEY>
RKUKMUWCRLRPEJ-SFHVURJKSA-N

> <FORMULA>
C18H17FN2O

> <MOLECULAR_WEIGHT>
296.345

> <EXACT_MASS>
296.132491338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.16272621020552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.948675875333333

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.201573413246082

> <JCHEM_POLAR_SURFACE_AREA>
59.040000000000006

> <JCHEM_REFRACTIVITY>
83.95090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylescitalopram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02782

> <NAME>
S-didesmethylcitalopram

> <UNII>
JM43W5556T

$$$$