-ISIS-  08091621332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.0042    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    0.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.8625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0042    1.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.8625    0.0000 C   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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
  5  7  2  0  0  0  0
 11 15  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <ID> (BBL000169)
BBL000169

>  <Rotatable_Bonds> (BBL000169)
3

>  <logP> (BBL000169)
4.618

>  <PSA> (BBL000169)
72.28

>  <H_Donors> (BBL000169)
3

>  <H_Acceptors> (BBL000169)
2

>  <Number_of_rings> (BBL000169)
3

>  <NAME> (BBL000169)
4-amino-2-methyl-6-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenol

>  <Mol_Weight> (BBL000169)
282.34

>  <Mol_Formula> (BBL000169)
C17H18N2O2

>  <Smiles> (BBL000169)
Nc1cc(C)c(c(c1)c1nc2c(o1)ccc(c2)C(C)C)O

>  <Alternative_identifier> (BBL000169)
MFCD05843212

$$$$