11255350
  -OEChem-09121912573D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.7816    4.6081   -0.2747 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.6690    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -2.8716    0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -0.4780   -0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.3635    0.2873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9978   -1.4647   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -0.3228   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -0.6821    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    0.9568    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.9939    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -1.6307    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0036   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -2.7121   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.7322    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    1.2902   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    1.8547    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.0453   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.4070   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    2.5240   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    3.0885    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    3.4233   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -3.9229   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -0.4462   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -1.3363   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -2.4192   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -2.0564    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.3811    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.9077    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -0.6979    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.2705   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.4386   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -3.6585   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -1.0197    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    0.6381   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.6410    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.2049   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    2.7881   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    3.7908    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188   -1.9934   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440   -4.8892   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010   -3.6911   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -4.0264   -0.2010 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 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  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 24  1  0  0  0  0
  6 25  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 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$