-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.5792    0.4042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    1.3917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8667   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.1000    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  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12 14  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  2  0  0  0  0
 15  1  2  0  0  0  0
 16 18  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 16  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
>  <ID> (BBL000172)
BBL000172

>  <Rotatable_Bonds> (BBL000172)
5

>  <logP> (BBL000172)
3.034

>  <PSA> (BBL000172)
105.49

>  <H_Donors> (BBL000172)
1

>  <H_Acceptors> (BBL000172)
6

>  <Number_of_rings> (BBL000172)
2

>  <NAME> (BBL000172)
(2E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoic acid

>  <Mol_Weight> (BBL000172)
289.24

>  <Mol_Formula> (BBL000172)
C14H11NO6

>  <Smiles> (BBL000172)
COc1ccc(cc1[N+](=O)[O-])c1ccc(o1)/C=C/C(=O)O

>  <Alternative_identifier> (BBL000172)
MFCD03848241

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