-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.2833    1.2542    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.7542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1583    1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  4  2  0  0  0  0
 16 11  2  0  0  0  0
 17 18  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 17  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
>  <ID> (BBL000162)
BBL000162

>  <Rotatable_Bonds> (BBL000162)
4

>  <logP> (BBL000162)
3.829

>  <PSA> (BBL000162)
96.26

>  <H_Donors> (BBL000162)
1

>  <H_Acceptors> (BBL000162)
5

>  <Number_of_rings> (BBL000162)
2

>  <NAME> (BBL000162)
(2E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoic acid

>  <Mol_Weight> (BBL000162)
273.25

>  <Mol_Formula> (BBL000162)
C14H11NO5

>  <Smiles> (BBL000162)
OC(=O)/C=C/c1ccc(o1)c1ccc(cc1[N+](=O)[O-])C

>  <Alternative_identifier> (BBL000162)
MFCD06666162

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