
 CHEMBL2113700

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2579   -1.3816   -1.2157 C   0  0  0  0  0
    1.6361   -0.9811   -1.1177 N   0  0  0  0  0
    2.1540    0.2420   -1.4373 C   0  0  0  0  0
    3.4559    0.2923   -1.2323 N   0  0  0  0  0
    3.7851   -0.9609   -0.7540 C   0  0  0  0  0
    2.6642   -1.7698   -0.6858 C   0  0  0  0  0
    2.6056   -3.0465   -0.2837 N   0  0  0  0  0
    3.8131   -3.5161    0.0566 C   0  0  0  0  0
    4.9738   -2.8388    0.0558 N   0  0  0  0  0
    5.0009   -1.5407   -0.3502 C   0  0  0  0  0
    6.2017   -0.8203   -0.3452 N   0  0  0  0  0
    7.3843   -1.6295   -0.5743 C   0  0  0  0  0
    8.6109   -0.7458   -0.5846 C   0  0  0  0  0
    9.4290   -0.6715   -1.7217 C   0  0  0  0  0
   10.5634    0.1425   -1.7170 C   0  0  0  0  0
   10.8983    0.8852   -0.5855 C   0  0  0  0  0
   10.0946    0.8112    0.5517 C   0  0  0  0  0
    8.9593   -0.0003    0.5530 C   0  0  0  0  0
   11.7624    0.2478   -3.4129 I   0  0  0  0  0
    3.8730   -4.8245    0.4993 N   0  0  0  0  0
   -0.3697   -0.4979   -1.3562 H   0  0  0  0  0
   -0.0306   -1.8903   -0.2920 H   0  0  0  0  0
    0.1548   -2.0544   -2.0708 H   0  0  0  0  0
    1.5471    1.0571   -1.8147 H   0  0  0  0  0
    6.1198    0.0070   -0.9332 H   0  0  0  0  0
    7.3002   -2.1616   -1.5303 H   0  0  0  0  0
    7.5169   -2.3807    0.2153 H   0  0  0  0  0
    9.1760   -1.2510   -2.6066 H   0  0  0  0  0
   11.7777    1.5234   -0.5743 H   0  0  0  0  0
   10.3498    1.3874    1.4374 H   0  0  0  0  0
    8.3345   -0.0491    1.4438 H   0  0  0  0  0
    4.6798   -4.9310    1.0981 H   0  0  0  0  0
    2.9781   -5.0937    0.8831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113700

>  <PubChem CID>
10045309

>  <Formula>
C13H13IN6

>  <Molecular Weight>
380.193000

>  <IUPAC Name>
6-N-[(3-iodophenyl)methyl]-9-methylpurine-2,6-diamine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=NC2=C1N=C(N=C2NCC3=CC(=CC=C3)I)N

>  <Isomeric SMILES>
CN1C=NC2=C1N=C(N=C2NCC3=CC(=CC=C3)I)N

>  <InChI Std. ID>
InChI=1S/C13H13IN6/c1-20-7-17-10-11(18-13(15)19-12(10)20)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H3,15,16,18,19)

>  <InChI Key>
CRCODYWJYJOVSH-UHFFFAOYSA-N

