162180
  -OEChem-09052310523D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.8058    4.5731   -0.2731 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.6796    1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239   -2.8160    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765   -0.4470   -0.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.3787    0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9791   -1.4876   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.3288   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.6791    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.9362    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.9936    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -1.6582    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.0091   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.7182   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -0.7196    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    1.2624   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    1.8365    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.0412   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.3938   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    2.4915   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    3.0656    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    3.3932   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -3.7848   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.4231   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.3627   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.4399   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.0551    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.3765    3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.9425    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.7173    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.2580   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.6833   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -2.4536   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -1.0002    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.6081   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.6286    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.2094   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    2.7499   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    3.7697    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -1.9059   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319   -3.8441   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -4.7848   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -3.4911   -1.7565 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
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 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>
DBMET03704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCC1(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

> <INCHI_KEY>
PTJADDMMFYXMMG-UHFFFAOYSA-N

> <FORMULA>
C19H19FN2O

> <MOLECULAR_WEIGHT>
310.3654

> <EXACT_MASS>
310.148141445

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000054731252938

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48608149421537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.3812562689999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.139211579699468

> <JCHEM_POLAR_SURFACE_AREA>
45.05

> <JCHEM_REFRACTIVITY>
88.72550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
demethylcitalopram

> <JCHEM_VEBER_RULE>
0

$$$$