-ISIS-  08091621332D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.8708    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8708   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
 19 16  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
  3  2  1  0  0  0  0
 18 20  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <ID> (BBL000880)
BBL000880

>  <Rotatable_Bonds> (BBL000880)
2

>  <logP> (BBL000880)
4.072

>  <PSA> (BBL000880)
57.61

>  <H_Donors> (BBL000880)
1

>  <H_Acceptors> (BBL000880)
3

>  <Number_of_rings> (BBL000880)
3

>  <NAME> (BBL000880)
2-(4-ethylphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid

>  <Mol_Weight> (BBL000880)
293.32

>  <Mol_Formula> (BBL000880)
C18H15NO3

>  <Smiles> (BBL000880)
CCc1ccc(cc1)n1cc(C(=O)O)c2c(c1=O)cccc2

>  <Alternative_identifier> (BBL000880)
MFCD03030471

$$$$