
 [125I]DOI

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5862    0.1432    0.7344 C   0  0  0  0  0
    2.9792   -0.2725    0.2611 C   0  0  0  0  0
    2.9978   -0.7543   -1.2058 C   0  0  0  0  0
    2.2898   -2.0749   -1.4350 C   0  0  0  0  0
    2.9942   -3.2760   -1.2137 C   0  0  0  0  0
    2.3931   -4.5212   -1.4285 C   0  0  0  0  0
    1.0629   -4.5516   -1.8709 C   0  0  0  0  0
    0.3459   -3.3671   -2.0815 C   0  0  0  0  0
    0.9499   -2.1301   -1.8504 C   0  0  0  0  0
    0.3178   -0.9306   -2.0478 O   0  0  0  0  0
   -1.0902   -0.9292   -1.8334 C   0  0  0  0  0
    0.0622   -6.3620   -2.2553 I   0  0  0  0  0
    3.0200   -5.7248   -1.2451 O   0  0  0  0  0
    4.3663   -5.7136   -0.7910 C   0  0  0  0  0
    3.8762    0.8811    0.4307 N   0  0  0  0  0
    1.6239    0.5649    1.7453 H   0  0  0  0  0
    0.9100   -0.7162    0.7733 H   0  0  0  0  0
    1.1448    0.8977    0.0736 H   0  0  0  0  0
    3.3425   -1.0727    0.9169 H   0  0  0  0  0
    4.0399   -0.8782   -1.5335 H   0  0  0  0  0
    2.5890    0.0183   -1.8695 H   0  0  0  0  0
    4.0248   -3.2063   -0.8777 H   0  0  0  0  0
   -0.6748   -3.4230   -2.4448 H   0  0  0  0  0
   -1.3570   -1.4369   -0.8996 H   0  0  0  0  0
   -1.6137   -1.3722   -2.6861 H   0  0  0  0  0
   -1.4123    0.1132   -1.7486 H   0  0  0  0  0
    4.6983   -6.7529   -0.7065 H   0  0  0  0  0
    4.4434   -5.2578    0.2014 H   0  0  0  0  0
    5.0225   -5.2135   -1.5107 H   0  0  0  0  0
    3.5546    1.6516   -0.1555 H   0  0  0  0  0
    4.8100    0.6441    0.0993 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>
[125I]DOI

>  <PubChem CID>
13547416

>  <Formula>
C11H16INO2

>  <Molecular Weight>
319.159000

>  <IUPAC Name>
1-(4-iodanyl-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>
CC(CC1=CC(=C(C=C1OC)[125I])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/i12-2

>  <InChI Key>
BGMZUEKZENQUJY-DACUFJSSSA-N

