-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2917   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
>  <ID> (BBL000517)
BBL000517

>  <Rotatable_Bonds> (BBL000517)
2

>  <logP> (BBL000517)
1.429

>  <PSA> (BBL000517)
66.4

>  <H_Donors> (BBL000517)
2

>  <H_Acceptors> (BBL000517)
3

>  <Number_of_rings> (BBL000517)
1

>  <NAME> (BBL000517)
[(2,5-dimethylphenyl)amino](oxo)acetic acid

>  <Mol_Weight> (BBL000517)
193.20

>  <Mol_Formula> (BBL000517)
C10H11NO3

>  <Smiles> (BBL000517)
Cc1ccc(cc1NC(=O)C(=O)O)C

>  <CAS_Number> (BBL000517)
959240-41-6

>  <Alternative_identifier> (BBL000517)
MFCD09864528

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