Mrv1909 05201914302D          

 26 29  0  0  1  0            999 V2000
   -2.0473    4.3709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.8959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8106    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6183   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 16  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14854

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14854

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TC-6987

$$$$