-ISIS-  08091621332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.2542   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  2  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9 11  2  0  0  0  0
 10  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
>  <ID> (BBL000246)
BBL000246

>  <Rotatable_Bonds> (BBL000246)
6

>  <logP> (BBL000246)
2.771

>  <PSA> (BBL000246)
55.76

>  <H_Donors> (BBL000246)
1

>  <H_Acceptors> (BBL000246)
4

>  <Number_of_rings> (BBL000246)
1

>  <NAME> (BBL000246)
(2E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid

>  <Mol_Weight> (BBL000246)
222.24

>  <Mol_Formula> (BBL000246)
C12H14O4

>  <Smiles> (BBL000246)
CCOc1ccc(cc1OC)/C=C/C(=O)O

>  <CAS_Number> (BBL000246)
58168-81-3

>  <Alternative_identifier> (BBL000246)
MFCD00016849

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