
 CHEMBL114929

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8280   -0.0997   -4.0072 C   0  0  0  0  0
    5.7101    1.1118   -3.7603 C   0  0  0  0  0
    5.3671    1.8199   -2.4646 C   0  0  0  0  0
    4.4600    1.4720   -1.7167 O   0  0  0  0  0
    6.1805    2.9056   -2.2148 N   0  0  0  0  0
    6.0300    3.7110   -1.0184 C   0  0  0  0  0
    6.8197    3.0474    0.1015 C   0  0  0  0  0
    6.7947    3.8336    1.4629 C   0  0  0  0  0
    8.2762    3.9875    1.2965 C   0  0  0  0  0
    8.3058    3.3194    0.0973 C   0  0  0  0  0
    9.4781    3.1209   -0.5947 C   0  0  0  0  0
   10.6590    3.6148   -0.0293 C   0  0  0  0  0
   10.6221    4.3171    1.1922 C   0  0  0  0  0
    9.4129    4.5063    1.8707 C   0  0  0  0  0
   11.7930    3.3855   -0.7635 O   0  0  0  0  0
   13.0006    3.3055   -0.0136 C   0  0  0  0  0
    5.0924   -0.5777   -4.9554 H   0  0  0  0  0
    3.7712    0.1843   -4.0504 H   0  0  0  0  0
    4.9434   -0.8387   -3.2073 H   0  0  0  0  0
    5.5915    1.8238   -4.5847 H   0  0  0  0  0
    6.7593    0.7987   -3.7217 H   0  0  0  0  0
    6.9773    3.0785   -2.8141 H   0  0  0  0  0
    4.9683    3.7688   -0.7557 H   0  0  0  0  0
    6.3874    4.7211   -1.2444 H   0  0  0  0  0
    6.5481    1.9915    0.2400 H   0  0  0  0  0
    6.4656    3.2315    2.3175 H   0  0  0  0  0
    6.2101    4.7605    1.4547 H   0  0  0  0  0
    9.4961    2.5809   -1.5336 H   0  0  0  0  0
   11.5234    4.7367    1.6275 H   0  0  0  0  0
    9.3741    5.0418    2.8122 H   0  0  0  0  0
   13.7840    2.9366   -0.6824 H   0  0  0  0  0
   12.9071    2.5948    0.8152 H   0  0  0  0  0
   13.3101    4.2913    0.3457 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114929

>  <PubChem CID>
44340856

>  <Formula>
C13H17NO2

>  <Molecular Weight>
219.284000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C13H17NO2/c1-3-13(15)14-8-10-6-9-4-5-11(16-2)7-12(9)10/h4-5,7,10H,3,6,8H2,1-2H3,(H,14,15)

>  <InChI Key>
OQLJSJNIEJLHLS-UHFFFAOYSA-N

