
 CHEMBL134519

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.2843   -0.6269   -3.4569 C   0  0  0  0  0
    2.5549   -0.0216   -2.2581 C   0  0  0  0  0
    2.5029   -0.9821   -1.0503 C   0  0  0  0  0
    1.7621   -2.2851   -1.2930 C   0  0  0  0  0
    2.4844   -3.4959   -1.2648 C   0  0  0  0  0
    1.8482   -4.7267   -1.4636 C   0  0  0  0  0
    0.4698   -4.7288   -1.7132 C   0  0  0  0  0
   -0.2628   -3.5351   -1.7386 C   0  0  0  0  0
    0.3747   -2.3127   -1.5084 C   0  0  0  0  0
   -0.2666   -1.1041   -1.5039 O   0  0  0  0  0
   -1.6590   -1.1216   -1.2142 C   0  0  0  0  0
   -0.5900   -6.5137   -2.0612 I   0  0  0  0  0
    2.4849   -5.9382   -1.4366 O   0  0  0  0  0
    3.8678   -5.9564   -1.1075 C   0  0  0  0  0
    3.2478    1.2167   -1.8667 N   0  0  0  0  0
    3.3408    0.0908   -4.2838 H   0  0  0  0  0
    2.7582   -1.5102   -3.8343 H   0  0  0  0  0
    4.3069   -0.9245   -3.1982 H   0  0  0  0  0
    1.5426    0.2512   -2.5742 H   0  0  0  0  0
    2.0239   -0.4826   -0.1965 H   0  0  0  0  0
    3.5271   -1.1999   -0.7185 H   0  0  0  0  0
    3.5528   -3.4463   -1.0821 H   0  0  0  0  0
   -1.3258   -3.5742   -1.9489 H   0  0  0  0  0
   -1.8639   -1.6638   -0.2840 H   0  0  0  0  0
   -2.2319   -1.5369   -2.0494 H   0  0  0  0  0
   -1.9824   -0.0849   -1.0754 H   0  0  0  0  0
    4.1903   -7.0016   -1.0798 H   0  0  0  0  0
    4.0470   -5.5280   -0.1156 H   0  0  0  0  0
    4.4592   -5.4456   -1.8742 H   0  0  0  0  0
    3.2362    1.8693   -2.6497 H   0  0  0  0  0
    2.7240    1.6681   -1.1171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 13 14  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134519

>  <PubChem CID>
9840090

>  <Formula>
C11H16INO2

>  <Molecular Weight>
321.158000

>  <IUPAC Name>
(2R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CC(=C(C=C1OC)I)OC)N

>  <Isomeric SMILES>
C[C@H](CC1=CC(=C(C=C1OC)I)OC)N

>  <InChI Std. ID>
InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1

>  <InChI Key>
BGMZUEKZENQUJY-SSDOTTSWSA-N

