-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.4333    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.0042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4375    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  8  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
>  <ID> (BBL000870)
BBL000870

>  <Rotatable_Bonds> (BBL000870)
2

>  <logP> (BBL000870)
1.152

>  <PSA> (BBL000870)
69.97

>  <H_Donors> (BBL000870)
1

>  <H_Acceptors> (BBL000870)
3

>  <Number_of_rings> (BBL000870)
2

>  <NAME> (BBL000870)
1-(3,5-dimethylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

>  <Mol_Weight> (BBL000870)
244.25

>  <Mol_Formula> (BBL000870)
C13H12N2O3

>  <Smiles> (BBL000870)
Cc1cc(C)cc(c1)n1ccc(=O)c(n1)C(=O)O

>  <Alternative_identifier> (BBL000870)
MFCD08753943

$$$$