10068142
  -OEChem-09052311223D

 46 48  0     1  0  0  0  0  0999 V2000
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    0.0947   -0.5764    1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -2.3730    1.1298 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4892   -2.0508   -0.2097 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8683   -1.2306   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -0.2072    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7589   -1.1567   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.3523   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.1545    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.2004    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.8653    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -2.0856   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.1044    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.0633   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.1035    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.6693   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    2.0453    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -3.0437   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -0.6716   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.2941   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -0.8108   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    2.9851   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    3.3610    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    3.8310   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -1.0425   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -0.9760   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.1811   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -1.4493    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -0.1395   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -1.8163   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -3.1236   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -2.1714    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -0.5704    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.3302   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -1.5093    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    1.0603   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.7250    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -4.0332   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579   -3.0085   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -2.7576   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058    0.0038    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.3493   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455   -0.7451   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0691   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    3.3536   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    4.0213    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <DATABASE_ID>
DBMET03708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)([O-])CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3

> <INCHI_KEY>
DIOGFDCEWUUSBQ-UHFFFAOYSA-N

> <FORMULA>
C20H21FN2O2

> <MOLECULAR_WEIGHT>
340.398

> <EXACT_MASS>
340.158706087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000197912888051

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0747496014607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide

> <JCHEM_LOGP>
2.639929023000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.479908911307316

> <JCHEM_POLAR_SURFACE_AREA>
56.08

> <JCHEM_REFRACTIVITY>
96.0651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
citalopram N-oxide

> <JCHEM_VEBER_RULE>
0

$$$$