
 CHEMBL312898

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5788    1.9867    0.4052 C   0  0  0  0  0
    1.6491    1.0438   -0.8088 C   0  0  0  0  0
    2.0197   -0.3350   -0.4189 N   0  0  0  0  0
    3.2990   -0.2947    0.3196 C   0  0  0  0  0
    3.1924    0.5447    1.6026 C   0  0  0  0  0
    1.7900    1.1739    1.6949 C   0  0  0  0  0
    0.7209    0.0592    1.7061 C   0  0  0  0  0
    0.9719   -0.8740    0.4907 C   0  0  0  0  0
    0.7080   -0.6580    2.9696 N   0  0  0  0  0
   -0.3947   -1.3620    3.3992 C   0  0  0  0  0
   -1.4639   -1.3550    2.7983 O   0  0  0  0  0
   -0.2441   -2.1462    4.6592 C   0  0  0  0  0
    0.9554   -2.3155    5.3380 C   0  0  0  0  0
    1.0380   -3.0645    6.5126 C   0  0  0  0  0
   -0.0832   -3.6474    7.0845 C   0  0  0  0  0
   -1.2890   -3.5255    6.3854 C   0  0  0  0  0
   -1.3762   -2.7704    5.2009 C   0  0  0  0  0
    0.0162   -4.5210    8.1687 N   0  0  0  0  0
    2.4596   -3.1667    6.9223 C   0  0  0  0  0
    3.0385   -2.0408    6.0738 C   0  0  0  0  0
    2.1793   -1.8282    4.9320 O   0  0  0  0  0
    0.6061    2.4923    0.4297 H   0  0  0  0  0
    2.3468    2.7645    0.3221 H   0  0  0  0  0
    2.3732    1.4299   -1.5370 H   0  0  0  0  0
    0.6843    1.0327   -1.3317 H   0  0  0  0  0
    4.0873    0.1097   -0.3277 H   0  0  0  0  0
    3.6179   -1.3148    0.5667 H   0  0  0  0  0
    3.3970   -0.0803    2.4789 H   0  0  0  0  0
    3.9542    1.3339    1.5916 H   0  0  0  0  0
    1.7103    1.8155    2.5788 H   0  0  0  0  0
   -0.2677    0.5225    1.5877 H   0  0  0  0  0
    1.2585   -1.8833    0.8138 H   0  0  0  0  0
    0.0378   -1.0012   -0.0721 H   0  0  0  0  0
    1.5866   -0.8349    3.4471 H   0  0  0  0  0
   -2.1839   -4.0259    6.7489 H   0  0  0  0  0
   -2.3375   -2.6885    4.6954 H   0  0  0  0  0
   -0.8562   -4.6547    8.6717 H   0  0  0  0  0
    0.7889   -4.3240    8.7958 H   0  0  0  0  0
    2.6317   -2.9975    7.9882 H   0  0  0  0  0
    2.8683   -4.1374    6.6239 H   0  0  0  0  0
    3.0831   -1.1004    6.6378 H   0  0  0  0  0
    4.0502   -2.2749    5.7277 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
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL312898

>  <PubChem CID>
44323219

>  <Formula>
C16H21N3O2

>  <Molecular Weight>
287.363000

>  <IUPAC Name>
4-amino-N-[(3R)-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-/m0/s1

>  <InChI Key>
BWZIVCZPLOWYGH-AWEZNQCLSA-N

