
 CHEMBL136531

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.3588    2.2985    3.8279 C   0  0  0  0  0
    3.2111    2.0824    2.5884 C   0  0  0  0  0
    4.5808    2.7419    2.7248 C   0  0  0  0  0
    5.4359    2.5416    1.4884 C   0  0  0  0  0
    5.0657    1.9359    0.4896 O   0  0  0  0  0
    6.6870    3.1077    1.5984 N   0  0  0  0  0
    7.6608    2.9910    0.5252 C   0  0  0  0  0
    8.9466    3.7430    0.8307 C   0  0  0  0  0
    9.9614    3.1032   -0.1114 C   0  0  0  0  0
    9.5444    1.7104   -0.2034 N   0  0  0  0  0
    8.1576    1.5542    0.2647 C   0  0  0  0  0
   10.2812    0.6678   -0.7177 C   0  0  0  0  0
   11.5669    0.7801   -1.2539 C   0  0  0  0  0
   12.4730    1.9500   -1.3973 C   0  0  0  0  0
   13.5444    1.3628   -2.3103 C   0  0  0  0  0
   13.5397   -0.0686   -2.1721 O   0  0  0  0  0
   12.2745   -0.3395   -1.7105 C   0  0  0  0  0
   11.7614   -1.6161   -1.6807 C   0  0  0  0  0
   10.4781   -1.7688   -1.1837 C   0  0  0  0  0
    9.7627   -0.6493   -0.7147 C   0  0  0  0  0
    1.3778    1.8302    3.6989 H   0  0  0  0  0
    2.2033    3.3655    4.0167 H   0  0  0  0  0
    2.8318    1.8577    4.7113 H   0  0  0  0  0
    2.6867    2.4874    1.7147 H   0  0  0  0  0
    3.3305    1.0062    2.4150 H   0  0  0  0  0
    5.1142    2.3207    3.5850 H   0  0  0  0  0
    4.4629    3.8197    2.8871 H   0  0  0  0  0
    6.9717    3.5031    2.4858 H   0  0  0  0  0
    7.2050    3.3866   -0.3920 H   0  0  0  0  0
    9.2536    3.5813    1.8722 H   0  0  0  0  0
    8.8545    4.8223    0.6753 H   0  0  0  0  0
    9.9158    3.5774   -1.0982 H   0  0  0  0  0
   10.9606    3.2246    0.3142 H   0  0  0  0  0
    7.5207    1.0735   -0.4864 H   0  0  0  0  0
    8.1395    0.9609    1.1871 H   0  0  0  0  0
   12.9024    2.2175   -0.4264 H   0  0  0  0  0
   12.0144    2.8228   -1.8667 H   0  0  0  0  0
   14.5385    1.7495   -2.0624 H   0  0  0  0  0
   13.3436    1.6009   -3.3627 H   0  0  0  0  0
   12.3382   -2.4610   -2.0367 H   0  0  0  0  0
   10.0210   -2.7539   -1.1457 H   0  0  0  0  0
    8.7671   -0.8473   -0.3247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  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  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136531

>  <PubChem CID>
44358146

>  <Formula>
C16H22N2O2

>  <Molecular Weight>
274.364000

>  <IUPAC Name>
N-[(3S)-1-(2,3-dihydro-1-benzofuran-4-yl)pyrrolidin-3-yl]butanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)NC1CCN(C1)C2=C3CCOC3=CC=C2

>  <Isomeric SMILES>
CCCC(=O)N[C@H]1CCN(C1)C2=C3CCOC3=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H22N2O2/c1-2-4-16(19)17-12-7-9-18(11-12)14-5-3-6-15-13(14)8-10-20-15/h3,5-6,12H,2,4,7-11H2,1H3,(H,17,19)/t12-/m0/s1

>  <InChI Key>
AUJCIORXQAONNC-LBPRGKRZSA-N

