
 CHEMBL88263

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.4015    1.2473   -0.1499 C   0  0  0  0  0
   -0.9411    0.6441   -0.5994 C   0  0  0  0  0
   -1.0641   -0.7802   -0.2178 N   0  0  0  0  0
    0.0780   -1.5273   -0.7848 C   0  0  0  0  0
    1.4232   -1.0020   -0.2591 C   0  0  0  0  0
    1.1822    0.2031    0.6680 C   0  0  0  0  0
    0.2742   -0.2179    1.8436 C   0  0  0  0  0
   -1.0024   -0.8864    1.2654 C   0  0  0  0  0
    0.9751   -1.0759    2.7856 N   0  0  0  0  0
    0.5785   -1.1873    4.1005 C   0  0  0  0  0
   -0.3081   -0.4943    4.5883 O   0  0  0  0  0
    1.2870   -2.1987    4.9365 C   0  0  0  0  0
    2.1991   -3.1230    4.4455 C   0  0  0  0  0
    2.8234   -4.0546    5.2767 C   0  0  0  0  0
    2.5944   -4.0789    6.6446 C   0  0  0  0  0
    1.6424   -3.1845    7.1450 C   0  0  0  0  0
    1.0107   -2.2441    6.3101 C   0  0  0  0  0
    3.0931   -5.1007    7.4543 N   0  0  0  0  0
    3.6312   -4.9796    4.4451 C   0  0  0  0  0
    3.6894   -4.1631    3.1598 C   0  0  0  0  0
    2.5542   -3.2698    3.1213 O   0  0  0  0  0
    0.2241    2.1463    0.4525 H   0  0  0  0  0
    0.9873    1.5537   -1.0249 H   0  0  0  0  0
   -1.0486    0.7467   -1.6864 H   0  0  0  0  0
   -1.7722    1.2153   -0.1669 H   0  0  0  0  0
    0.0541   -1.4644   -1.8800 H   0  0  0  0  0
   -0.0230   -2.5944   -0.5506 H   0  0  0  0  0
    1.9579   -1.7990    0.2691 H   0  0  0  0  0
    2.0566   -0.7008   -1.1026 H   0  0  0  0  0
    2.1326    0.6158    1.0228 H   0  0  0  0  0
   -0.0273    0.6856    2.3905 H   0  0  0  0  0
   -1.0662   -1.9436    1.5546 H   0  0  0  0  0
   -1.8923   -0.4108    1.6973 H   0  0  0  0  0
    1.6066   -1.7870    2.4304 H   0  0  0  0  0
    1.3684   -3.2107    8.1975 H   0  0  0  0  0
    0.2851   -1.5567    6.7424 H   0  0  0  0  0
    3.1099   -4.8715    8.4438 H   0  0  0  0  0
    3.9754   -5.4912    7.1407 H   0  0  0  0  0
    4.6299   -5.1807    4.8408 H   0  0  0  0  0
    3.0896   -5.9188    4.2933 H   0  0  0  0  0
    4.5986   -3.5495    3.1193 H   0  0  0  0  0
    3.6757   -4.8047    2.2727 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
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 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88263

>  <PubChem CID>
44323295

>  <Formula>
C16H21N3O2

>  <Molecular Weight>
287.363000

>  <IUPAC Name>
4-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)NC(=O)C3=C4C(=C(C=C3)N)CCO4

>  <Isomeric SMILES>
C1CN2CCC1[C@@H](C2)NC(=O)C3=C4C(=C(C=C3)N)CCO4

>  <InChI Std. ID>
InChI=1S/C16H21N3O2/c17-13-2-1-12(15-11(13)5-8-21-15)16(20)18-14-9-19-6-3-10(14)4-7-19/h1-2,10,14H,3-9,17H2,(H,18,20)/t14-/m1/s1

>  <InChI Key>
BWZIVCZPLOWYGH-CQSZACIVSA-N

