-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4667    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  2  0  0  0  0
 12  2  2  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
  6 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <ID> (BBL000298)
BBL000298

>  <SALTDATA> (BBL000298)
2HCl

>  <Rotatable_Bonds> (BBL000298)
3

>  <logP> (BBL000298)
2.389

>  <PSA> (BBL000298)
24.92

>  <H_Donors> (BBL000298)
1

>  <H_Acceptors> (BBL000298)
0

>  <Number_of_rings> (BBL000298)
2

>  <NAME> (BBL000298)
1-(2-methylphenyl)-N-(pyridin-4-ylmethyl)methanamine

>  <Mol_Weight> (BBL000298)
212.29

>  <Mol_Formula> (BBL000298)
C14H16N2

>  <Smiles> (BBL000298)
Cc1ccccc1CNCc1ccncc1

>  <CAS_Number> (BBL000298)
880809-54-1

>  <Alternative_identifier> (BBL000298)
MFCD07110519

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