-ISIS-  08091621332D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.1583    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5792    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.7583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 12  1  1  0  0  0  0
 13  1  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 11 16  1  0  0  0  0
  8  6  2  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
>  <ID> (BBL000291)
BBL000291

>  <Rotatable_Bonds> (BBL000291)
4

>  <logP> (BBL000291)
2.275

>  <PSA> (BBL000291)
105.49

>  <H_Donors> (BBL000291)
1

>  <H_Acceptors> (BBL000291)
6

>  <Number_of_rings> (BBL000291)
2

>  <NAME> (BBL000291)
5-(4-methoxy-2-nitrophenyl)furan-2-carboxylic acid

>  <Mol_Weight> (BBL000291)
263.21

>  <Mol_Formula> (BBL000291)
C12H9NO6

>  <Smiles> (BBL000291)
COc1ccc(c(c1)[N+](=O)[O-])c1ccc(o1)C(=O)O

>  <Alternative_identifier> (BBL000291)
MFCD05843234

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