
 CHEMBL112164

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.6225    3.7970   -0.7678 C   0  0  0  0  0
    2.3940    4.9285   -1.4343 C   0  0  0  0  0
    3.5702    5.4242   -0.5938 C   0  0  0  0  0
    4.7228    4.4391   -0.5274 C   0  0  0  0  0
    4.7520    3.3804   -1.1435 O   0  0  0  0  0
    5.7489    4.8571    0.2940 N   0  0  0  0  0
    6.9250    4.0358    0.5070 C   0  0  0  0  0
    7.8886    4.2688   -0.6487 C   0  0  0  0  0
    9.2077    3.4170   -0.5636 C   0  0  0  0  0
    9.9333    4.7230   -0.4341 C   0  0  0  0  0
    8.7862    5.4736   -0.5034 C   0  0  0  0  0
    8.8144    6.8478   -0.4440 C   0  0  0  0  0
   10.0619    7.4697   -0.3177 C   0  0  0  0  0
   11.2347    6.6927   -0.2286 C   0  0  0  0  0
   11.1735    5.2957   -0.2899 C   0  0  0  0  0
   10.0183    8.8380   -0.2676 O   0  0  0  0  0
   11.2270    9.5116   -0.5998 C   0  0  0  0  0
    0.7651    3.5119   -1.3860 H   0  0  0  0  0
    1.2458    4.1029    0.2133 H   0  0  0  0  0
    2.2441    2.9070   -0.6328 H   0  0  0  0  0
    1.7046    5.7648   -1.5995 H   0  0  0  0  0
    2.7409    4.5999   -2.4209 H   0  0  0  0  0
    3.2380    5.6514    0.4256 H   0  0  0  0  0
    3.9565    6.3494   -1.0380 H   0  0  0  0  0
    5.7333    5.7931    0.6777 H   0  0  0  0  0
    6.6197    2.9843    0.5446 H   0  0  0  0  0
    7.3552    4.3055    1.4774 H   0  0  0  0  0
    7.4091    4.1679   -1.6321 H   0  0  0  0  0
    9.4195    2.8357   -1.4684 H   0  0  0  0  0
    9.2719    2.7412    0.2967 H   0  0  0  0  0
    7.9056    7.4340   -0.5113 H   0  0  0  0  0
   12.2089    7.1536   -0.1016 H   0  0  0  0  0
   12.0702    4.6899   -0.2261 H   0  0  0  0  0
   11.0035   10.5802   -0.6745 H   0  0  0  0  0
   11.6112    9.1822   -1.5715 H   0  0  0  0  0
   11.9786    9.3849    0.1857 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112164

>  <PubChem CID>
44340855

>  <Formula>
C14H19NO2

>  <Molecular Weight>
233.311000

>  <IUPAC Name>
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]butanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC(=O)NCC1CC2=C1C=C(C=C2)OC

>  <Isomeric SMILES>
CCCC(=O)NCC1CC2=C1C=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)

>  <InChI Key>
QWJALEIUJNONIK-UHFFFAOYSA-N

