-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.5000   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -1.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
>  <ID> (BBL000487)
BBL000487

>  <Rotatable_Bonds> (BBL000487)
2

>  <logP> (BBL000487)
1.429

>  <PSA> (BBL000487)
66.4

>  <H_Donors> (BBL000487)
2

>  <H_Acceptors> (BBL000487)
3

>  <Number_of_rings> (BBL000487)
1

>  <NAME> (BBL000487)
[(2,4-dimethylphenyl)amino](oxo)acetic acid

>  <Mol_Weight> (BBL000487)
193.20

>  <Mol_Formula> (BBL000487)
C10H11NO3

>  <Smiles> (BBL000487)
Cc1ccc(c(c1)C)NC(=O)C(=O)O

>  <CAS_Number> (BBL000487)
856336-39-5

>  <Alternative_identifier> (BBL000487)
MFCD09864512

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