25147644
  -OEChem-10051720493D

 50 54  0     1  0  0  0  0  0999 V2000
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   -2.0038    0.5801   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.5429   -1.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.8208    0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -4.0450   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.3128    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.8888    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8228   -0.0911   -0.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6992    2.6105   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    2.3047    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.6154   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.1728    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.4170    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -2.3117    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    1.0720    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -2.2594    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -3.2136   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    0.9348    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -3.0990    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1047    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -3.9657    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.8379    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.5203   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    0.8298    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.1908   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995    0.5027   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.1889   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    3.0684    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.6278    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.3321   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    3.6350   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    2.5360   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    2.1583    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    3.2705    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.1772   -2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    2.1416   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.5663   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    0.4179    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.2642    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -1.9495   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    0.6219   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.5795    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -3.2995   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -3.0765    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    1.3861    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -4.6410    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    1.0712    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.0511   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    0.4929   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -0.0612   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
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  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
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  5 21  2  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06090

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$