-ISIS-  08091621332D

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    3.3667    2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
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  9  6  1  0  0  0  0
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  7 11  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <ID> (BBL000232)
BBL000232

>  <SALTDATA> (BBL000232)
HCl

>  <Rotatable_Bonds> (BBL000232)
5

>  <logP> (BBL000232)
3.198

>  <PSA> (BBL000232)
39.72

>  <H_Donors> (BBL000232)
1

>  <H_Acceptors> (BBL000232)
3

>  <Number_of_rings> (BBL000232)
3

>  <NAME> (BBL000232)
1-(1,3-benzodioxol-5-yl)-N-(3-methoxybenzyl)methanamine

>  <Mol_Weight> (BBL000232)
271.32

>  <Mol_Formula> (BBL000232)
C16H17NO3

>  <Smiles> (BBL000232)
COc1cccc(c1)CNCc1ccc2c(c1)OCO2

>  <CAS_Number> (BBL000232)
355816-11-4

>  <Alternative_identifier> (BBL000232)
MFCD01468780

$$$$