-ISIS-  08091621332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0083   -0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0083    0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  2  0  0  0  0
 12  7  2  0  0  0  0
 13 15  2  0  0  0  0
 14  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
  5  3  1  0  0  0  0
 13 10  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <ID> (BBL000868)
BBL000868

>  <Rotatable_Bonds> (BBL000868)
2

>  <logP> (BBL000868)
2.635

>  <PSA> (BBL000868)
69.97

>  <H_Donors> (BBL000868)
1

>  <H_Acceptors> (BBL000868)
3

>  <Number_of_rings> (BBL000868)
3

>  <NAME> (BBL000868)
3-(3,4-dimethylphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

>  <Mol_Weight> (BBL000868)
294.31

>  <Mol_Formula> (BBL000868)
C17H14N2O3

>  <Smiles> (BBL000868)
OC(=O)c1nn(c2ccc(c(c2)C)C)c(=O)c2c1cccc2

>  <Alternative_identifier> (BBL000868)
MFCD04125146

$$$$