
 CHEMBL419939

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.5050    3.0463   -2.0248 C   0  0  0  0  0
    4.6279    2.1211   -1.6399 C   0  0  0  0  0
    4.7151    0.9804   -2.0812 O   0  0  0  0  0
    5.5491    2.6825   -0.7861 N   0  0  0  0  0
    6.7243    1.9558   -0.3430 C   0  0  0  0  0
    7.8186    2.1459   -1.3856 C   0  0  0  0  0
    9.2123    1.5391   -0.9809 C   0  0  0  0  0
    9.7258    2.9491   -0.9924 C   0  0  0  0  0
    8.5133    3.4868   -1.3465 C   0  0  0  0  0
    8.3353    4.8412   -1.5334 C   0  0  0  0  0
    9.4423    5.6700   -1.3288 C   0  0  0  0  0
   10.6851    5.1092   -0.9652 C   0  0  0  0  0
   10.8376    3.7300   -0.7946 C   0  0  0  0  0
    9.4518    7.0341   -1.4492 O   0  0  0  0  0
    8.2120    7.6587   -1.7568 C   0  0  0  0  0
    3.7324    3.5040   -2.9907 H   0  0  0  0  0
    3.3618    3.8310   -1.2771 H   0  0  0  0  0
    2.5767    2.4726   -2.0983 H   0  0  0  0  0
    5.4776    3.6632   -0.5497 H   0  0  0  0  0
    6.4753    0.8951   -0.2350 H   0  0  0  0  0
    7.0083    2.3490    0.6389 H   0  0  0  0  0
    7.5066    1.8178   -2.3868 H   0  0  0  0  0
    9.6391    0.8645   -1.7313 H   0  0  0  0  0
    9.2335    1.0270   -0.0121 H   0  0  0  0  0
    7.3656    5.2160   -1.8304 H   0  0  0  0  0
   11.5402    5.7644   -0.8157 H   0  0  0  0  0
   11.7929    3.2995   -0.5186 H   0  0  0  0  0
    8.3756    8.7405   -1.7677 H   0  0  0  0  0
    7.4589    7.4449   -0.9908 H   0  0  0  0  0
    7.8598    7.3634   -2.7506 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419939

>  <PubChem CID>
19092208

>  <Formula>
C12H15NO2

>  <Molecular Weight>
205.257000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C12H15NO2/c1-8(14)13-7-10-5-9-3-4-11(15-2)6-12(9)10/h3-4,6,10H,5,7H2,1-2H3,(H,13,14)

>  <InChI Key>
QOQKAIZKMYEETA-UHFFFAOYSA-N

