-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0083   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    2.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.9417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.9542    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8708    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  6  3  0  0  0  0
  5  1  1  0  0  0  0
  6 11  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
>  <ID> (BBL000382)
BBL000382

>  <Rotatable_Bonds> (BBL000382)
0

>  <logP> (BBL000382)
1.774

>  <PSA> (BBL000382)
72.85

>  <H_Donors> (BBL000382)
0

>  <H_Acceptors> (BBL000382)
2

>  <Number_of_rings> (BBL000382)
1

>  <NAME> (BBL000382)
4-(dimethylamino)-3-nitrobenzonitrile

>  <Mol_Weight> (BBL000382)
191.19

>  <Mol_Formula> (BBL000382)
C9H9N3O2

>  <Smiles> (BBL000382)
N#Cc1ccc(c(c1)[N+](=O)[O-])N(C)C

>  <Alternative_identifier> (BBL000382)
MFCD01411865

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