-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4542   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.7292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9542    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8 12  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
  8 11  2  0  0  0  0
 14  4  1  0  0  0  0
M  END
>  <ID> (BBL000123)
BBL000123

>  <Rotatable_Bonds> (BBL000123)
2

>  <logP> (BBL000123)
1.746

>  <PSA> (BBL000123)
62.22

>  <H_Donors> (BBL000123)
2

>  <H_Acceptors> (BBL000123)
2

>  <Number_of_rings> (BBL000123)
2

>  <NAME> (BBL000123)
4-[(pyridin-4-ylmethyl)amino]benzoic acid

>  <Mol_Weight> (BBL000123)
228.25

>  <Mol_Formula> (BBL000123)
C13H12N2O2

>  <Smiles> (BBL000123)
OC(=O)c1ccc(cc1)NCc1ccncc1

>  <CAS_Number> (BBL000123)
5966-20-1

>  <Alternative_identifier> (BBL000123)
MFCD04576374

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