-ISIS-  08091621332D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.0042    0.5000    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
    0.8667   -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
    1.7292   -0.5042    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
   -1.7333    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.5000    0.0000 S   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   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.4958    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   -0.5042    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  4  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
  5  3  1  0  0  0  0
 19 12  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <ID> (BBL000877)
BBL000877

>  <Rotatable_Bonds> (BBL000877)
3

>  <logP> (BBL000877)
2.201

>  <PSA> (BBL000877)
95.27

>  <H_Donors> (BBL000877)
1

>  <H_Acceptors> (BBL000877)
3

>  <Number_of_rings> (BBL000877)
3

>  <NAME> (BBL000877)
3-[3-(methylsulfanyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

>  <Mol_Weight> (BBL000877)
312.35

>  <Mol_Formula> (BBL000877)
C16H12N2O3S

>  <Smiles> (BBL000877)
CSc1cccc(c1)n1nc(C(=O)O)c2c(c1=O)cccc2

>  <Alternative_identifier> (BBL000877)
MFCD18804074

$$$$