-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.4333    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4375    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    3.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    3.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.4917    0.0000 S   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
    0.4458   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -3.4917    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  7  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  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
  5  4  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID> (BBL000872)
BBL000872

>  <Rotatable_Bonds> (BBL000872)
3

>  <logP> (BBL000872)
0.717

>  <PSA> (BBL000872)
95.27

>  <H_Donors> (BBL000872)
1

>  <H_Acceptors> (BBL000872)
3

>  <Number_of_rings> (BBL000872)
2

>  <NAME> (BBL000872)
1-[3-(methylsulfanyl)phenyl]-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

>  <Mol_Weight> (BBL000872)
262.29

>  <Mol_Formula> (BBL000872)
C12H10N2O3S

>  <Smiles> (BBL000872)
CSc1cccc(c1)n1ccc(=O)c(n1)C(=O)O

>  <Alternative_identifier> (BBL000872)
MFCD18804070

$$$$