-ISIS-  08091621332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.4167    1.2542    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4292    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.7542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.2583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.2542    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  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <ID> (BBL000390)
BBL000390

>  <Rotatable_Bonds> (BBL000390)
1

>  <logP> (BBL000390)
2.646

>  <PSA> (BBL000390)
55.05

>  <H_Donors> (BBL000390)
0

>  <H_Acceptors> (BBL000390)
3

>  <Number_of_rings> (BBL000390)
1

>  <NAME> (BBL000390)
1-chloro-4-methoxy-2-nitrobenzene

>  <Mol_Weight> (BBL000390)
187.58

>  <Mol_Formula> (BBL000390)
C7H6ClNO3

>  <Smiles> (BBL000390)
COc1ccc(c(c1)[N+](=O)[O-])Cl

>  <CAS_Number> (BBL000390)
10298-80-3

>  <Alternative_identifier> (BBL000390)
MFCD00007077

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