40582667
  -OEChem-09121913133D

 39 41  0     1  0  0  0  0  0999 V2000
   -5.3295    2.0936   -0.3136 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.0091    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -5.2078   -0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    2.9233   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.7080    0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -2.0226   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1300   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    0.2125    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.0360    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.5652    2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -2.9835   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.7609   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.9257    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -4.3110   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.0330   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.7340    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    1.4875   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.5700   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    0.7282   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.4293    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.4264   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.3168   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.5248   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.8706   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -1.4415    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.0494    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.5433   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -3.1970    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.6960   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.9753    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -4.7873   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -4.1411   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.4809   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.7761    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.9866   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.7300   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.9761    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -6.1052   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -5.3978    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKUKMUWCRLRPEJ-SFHVURJKSA-N/SDF?record_type=3d

> <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

$$$$