15987231
  -OEChem-05182313113D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.6858    5.0938   -0.1544 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.5760    1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -2.3732    1.1299 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.0511   -0.2096 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8684   -1.2304   -0.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.2069    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7585   -1.1567   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.3520   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -1.1545    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.2007    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.8648    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -2.0859   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.1038    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.0632   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -1.1030    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    1.6690   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    2.0451    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652   -3.0444   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.6721   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -0.2940   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.8104   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    2.9847   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    3.3608    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    3.8305   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.0422   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.9762   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -2.1811   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.4493    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -0.1396   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -1.8167   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -3.1239   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -2.1707    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.5696    2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.3302   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.5086    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    1.0600   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    1.7249    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -4.0339   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572   -3.0092   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   -2.7585   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.0035    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.3500   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -0.7457   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.0691   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.3532   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    4.0211    1.9968 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>
DBMET03672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)([O-])CCC[C@]1(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/t20-/m0/s1

> <INCHI_KEY>
DIOGFDCEWUUSBQ-FQEVSTJZSA-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>
36.08529790147007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-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_POLAR_SURFACE_AREA>
56.08

> <JCHEM_REFRACTIVITY>
96.0651

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$