
 CHEMBL201892

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.7777   -1.5331    1.7835 C   0  0  0  0  0
   -0.3524   -2.8302    1.5060 C   0  0  0  0  0
    0.8935   -3.0465    0.9131 C   0  0  0  0  0
    1.7332   -1.9660    0.6003 C   0  0  0  0  0
    1.2840   -0.6655    0.8718 C   0  0  0  0  0
    0.0396   -0.4509    1.4655 C   0  0  0  0  0
    3.0590   -2.2182   -0.0847 C   0  0  0  0  0
    4.0244   -1.2547    0.3334 O   0  0  0  0  0
    5.2823   -1.3277   -0.2039 C   0  0  0  0  0
    6.2059   -0.3463    0.1870 C   0  0  0  0  0
    7.5150   -0.3507   -0.3124 C   0  0  0  0  0
    7.9323   -1.3459   -1.2052 C   0  0  0  0  0
    7.0109   -2.3208   -1.6004 C   0  0  0  0  0
    5.7000   -2.3115   -1.1066 C   0  0  0  0  0
    9.3425   -1.3548   -1.7492 C   0  0  0  0  0
   10.3991   -1.5780   -0.6583 C   0  0  0  0  0
   11.7452   -1.6152   -1.2276 N   0  0  0  0  0
    5.6932    1.1854    1.5326 I   0  0  0  0  0
   -1.7465   -1.3649    2.2455 H   0  0  0  0  0
   -0.9917   -3.6748    1.7498 H   0  0  0  0  0
    1.2048   -4.0662    0.6992 H   0  0  0  0  0
    1.9095    0.1916    0.6254 H   0  0  0  0  0
   -0.2911    0.5624    1.6785 H   0  0  0  0  0
    2.8971   -2.1519   -1.1673 H   0  0  0  0  0
    3.4123   -3.2209    0.1853 H   0  0  0  0  0
    8.2154    0.4248   -0.0100 H   0  0  0  0  0
    7.3019   -3.1002   -2.3024 H   0  0  0  0  0
    5.0320   -3.0936   -1.4524 H   0  0  0  0  0
    9.5226   -0.4025   -2.2653 H   0  0  0  0  0
    9.4378   -2.1388   -2.5116 H   0  0  0  0  0
   10.2047   -2.5165   -0.1268 H   0  0  0  0  0
   10.3593   -0.7718    0.0823 H   0  0  0  0  0
   11.8344   -2.4212   -1.8450 H   0  0  0  0  0
   12.4216   -1.7569   -0.4784 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201892

>  <PubChem CID>
11617299

>  <Formula>
C15H16INO

>  <Molecular Weight>
353.203000

>  <IUPAC Name>
2-(3-iodo-4-phenylmethoxyphenyl)ethanamine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CCN)I

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CCN)I

>  <InChI Std. ID>
InChI=1S/C15H16INO/c16-14-10-12(8-9-17)6-7-15(14)18-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2

>  <InChI Key>
BJUOCGIIRAUHDW-UHFFFAOYSA-N

