-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.7375   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9 12  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <ID> (BBL000623)
BBL000623

>  <Rotatable_Bonds> (BBL000623)
3

>  <logP> (BBL000623)
2.276

>  <PSA> (BBL000623)
35.25

>  <H_Donors> (BBL000623)
2

>  <H_Acceptors> (BBL000623)
1

>  <Number_of_rings> (BBL000623)
1

>  <NAME> (BBL000623)
3-(4-ethoxyphenyl)propan-1-amine

>  <Mol_Weight> (BBL000623)
179.26

>  <Mol_Formula> (BBL000623)
C11H17NO

>  <Smiles> (BBL000623)
NCCCc1ccc(cc1)OCC

>  <Alternative_identifier> (BBL000623)
MFCD09034626

$$$$