-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7292   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.5083    0.0000 O   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
   -0.8708    1.5083    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  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
>  <ID> (BBL000514)
BBL000514

>  <Rotatable_Bonds> (BBL000514)
2

>  <logP> (BBL000514)
1.429

>  <PSA> (BBL000514)
66.4

>  <H_Donors> (BBL000514)
2

>  <H_Acceptors> (BBL000514)
3

>  <Number_of_rings> (BBL000514)
1

>  <NAME> (BBL000514)
[(3,5-dimethylphenyl)amino](oxo)acetic acid

>  <Mol_Weight> (BBL000514)
193.20

>  <Mol_Formula> (BBL000514)
C10H11NO3

>  <Smiles> (BBL000514)
O=C(C(=O)O)Nc1cc(C)cc(c1)C

>  <CAS_Number> (BBL000514)
1018295-15-2

>  <Alternative_identifier> (BBL000514)
MFCD10018452

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