44511587
  -OEChem-05201910303D

 47 50  0     1  0  0  0  0  0999 V2000
    2.7953    1.3697   -3.7695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.0952   -5.4864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    1.2286   -0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.5521    3.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.7937    0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -4.0190    0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    2.2587    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.8285    1.7024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3522   -0.1029    2.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0060    2.6398    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    2.2118    3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.6779    3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.1152    4.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.4680    2.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.3556    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.0001   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -2.3570    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -3.1975    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.9055   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -3.1883   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.5374   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.1866   -2.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -3.9929   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.0992   -3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.4500   -4.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.7310   -4.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.9883    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.5069    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.2923    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    2.5975    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    3.6696    2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    3.1843    4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.0047    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.2929    3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    2.2187    4.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.3184    4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.5246    5.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.3741    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.9745    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    0.5921    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -1.7249    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237   -3.2396    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -3.2065   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.3099   -3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.5085   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -4.6592   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.6629   -5.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
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 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC(F)=C1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/t18-,19+/m0/s1

> <INCHI_KEY>
UAKZGMMGIMKFMV-RBUKOAKNSA-N

> <FORMULA>
C20H21F2N3O

> <MOLECULAR_WEIGHT>
357.405

> <EXACT_MASS>
357.165268634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05304106294855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-difluoro-N-[(2S,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]benzamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.5638440163333334

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.76574993278155

> <JCHEM_PKA_STRONGEST_BASIC>
7.633124543851164

> <JCHEM_POLAR_SURFACE_AREA>
45.230000000000004

> <JCHEM_REFRACTIVITY>
95.3171

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$