-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.7583   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.4333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2458    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  7  2  0  0  0  0
  6  3  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9 12  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <ID> (BBL000493)
BBL000493

>  <Rotatable_Bonds> (BBL000493)
3

>  <logP> (BBL000493)
1.255

>  <PSA> (BBL000493)
63.6

>  <H_Donors> (BBL000493)
1

>  <H_Acceptors> (BBL000493)
4

>  <Number_of_rings> (BBL000493)
1

>  <NAME> (BBL000493)
2-(4-formylphenoxy)propanoic acid

>  <Mol_Weight> (BBL000493)
194.19

>  <Mol_Formula> (BBL000493)
C10H10O4

>  <Smiles> (BBL000493)
O=Cc1ccc(cc1)OC(C(=O)O)C

>  <CAS_Number> (BBL000493)
51264-78-9

>  <Alternative_identifier> (BBL000493)
MFCD03850823

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