-ISIS-  08091621332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.6042   -0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.3167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6042    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
  4  7  1  0  0  0  0
 21 18  1  0  0  0  0
 14 11  2  0  0  0  0
M  END
>  <ID> (BBL000193)
BBL000193

>  <Rotatable_Bonds> (BBL000193)
2

>  <logP> (BBL000193)
2.733

>  <PSA> (BBL000193)
39.72

>  <H_Donors> (BBL000193)
1

>  <H_Acceptors> (BBL000193)
3

>  <Number_of_rings> (BBL000193)
3

>  <NAME> (BBL000193)
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methoxyaniline

>  <Mol_Weight> (BBL000193)
285.34

>  <Mol_Formula> (BBL000193)
C17H19NO3

>  <Smiles> (BBL000193)
COc1ccc(cc1)NCC1OCc2c(CO1)cccc2

>  <CAS_Number> (BBL000193)
312585-47-0

>  <Alternative_identifier> (BBL000193)
MFCD01909798

$$$$