-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7292    1.0667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8542    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.9375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6000   -0.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <ID> (BBL000639)
BBL000639

>  <Rotatable_Bonds> (BBL000639)
0

>  <logP> (BBL000639)
3.125

>  <PSA> (BBL000639)
26.02

>  <H_Donors> (BBL000639)
2

>  <H_Acceptors> (BBL000639)
0

>  <Number_of_rings> (BBL000639)
1

>  <NAME> (BBL000639)
1-(4-tert-butylphenyl)ethanamine

>  <Mol_Weight> (BBL000639)
177.29

>  <Mol_Formula> (BBL000639)
C12H19N

>  <Smiles> (BBL000639)
CC(c1ccc(cc1)C(C)(C)C)N

>  <CAS_Number> (BBL000639)
89538-65-8

>  <Alternative_identifier> (BBL000639)
MFCD03419831

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