Mrv1572004121620382D          

 29 33  0  0  0  0            999 V2000
    3.4911   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -1.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1837   -1.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -1.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4074   -0.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -0.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  0  0  0  0
 13  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06090

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC=CN=C2)N2CCC(CC2)[C@@]1([H])NC(=O)C1=CC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1

> <INCHI_KEY>
OXKRFEWMSWPKKV-GHTZIAJQSA-N

> <FORMULA>
C22H23N3O2

> <MOLECULAR_WEIGHT>
361.445

> <EXACT_MASS>
361.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.04855093953049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.3575646679999998

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.570994659260716

> <JCHEM_PKA_STRONGEST_BASIC>
7.436441113162054

> <JCHEM_POLAR_SURFACE_AREA>
58.370000000000005

> <JCHEM_REFRACTIVITY>
103.60290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06090

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bradanicline

> <SYNONYMS>
Bradanicline

> <SALTS>
Bradanicline hydrochloride; Bradanicline tosylate

$$$$