-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.3042   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    1.5042    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  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
>  <ID> (BBL000607)
BBL000607

>  <Rotatable_Bonds> (BBL000607)
2

>  <logP> (BBL000607)
0.969

>  <PSA> (BBL000607)
66.4

>  <H_Donors> (BBL000607)
2

>  <H_Acceptors> (BBL000607)
3

>  <Number_of_rings> (BBL000607)
1

>  <NAME> (BBL000607)
[(4-methylphenyl)amino](oxo)acetic acid

>  <Mol_Weight> (BBL000607)
179.18

>  <Mol_Formula> (BBL000607)
C9H9NO3

>  <Smiles> (BBL000607)
O=C(C(=O)O)Nc1ccc(cc1)C

>  <CAS_Number> (BBL000607)
42868-89-3

>  <Alternative_identifier> (BBL000607)
MFCD00209417

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