
 CHEMBL2113702

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.0672   -4.7127    2.5114 C   0  0  0  0  0
    2.1987   -3.9143    2.1202 N   0  0  0  0  0
    2.3441   -2.5665    2.3004 C   0  0  0  0  0
    3.5010   -2.1336    1.8427 N   0  0  0  0  0
    4.1313   -3.2593    1.3514 C   0  0  0  0  0
    3.3271   -4.3775    1.5043 C   0  0  0  0  0
    3.6041   -5.6359    1.1308 N   0  0  0  0  0
    4.8223   -5.6936    0.5582 C   0  0  0  0  0
    5.7120   -4.7048    0.3378 N   0  0  0  0  0
    5.3891   -3.4508    0.7430 C   0  0  0  0  0
    6.2815   -2.3918    0.5798 N   0  0  0  0  0
    7.2039   -2.5046   -0.5324 C   0  0  0  0  0
    8.0505   -1.2532   -0.6054 C   0  0  0  0  0
    8.8770   -0.8950    0.4730 C   0  0  0  0  0
    9.6584    0.2589    0.4083 C   0  0  0  0  0
    9.6323    1.0654   -0.7281 C   0  0  0  0  0
    8.8181    0.7153   -1.8054 C   0  0  0  0  0
    8.0311   -0.4370   -1.7455 C   0  0  0  0  0
   10.8660    0.7801    2.0179 I   0  0  0  0  0
    5.3030   -7.2449    0.0168 Cl  0  0  0  0  0
    0.3860   -4.1092    3.1165 H   0  0  0  0  0
    1.4231   -5.5632    3.0988 H   0  0  0  0  0
    0.5583   -5.0568    1.6076 H   0  0  0  0  0
    1.5851   -1.9510    2.7672 H   0  0  0  0  0
    5.8042   -1.4966    0.6665 H   0  0  0  0  0
    6.6528   -2.6381   -1.4719 H   0  0  0  0  0
    7.8738   -3.3652   -0.4115 H   0  0  0  0  0
    8.8914   -1.5245    1.3615 H   0  0  0  0  0
   10.2369    1.9662   -0.7887 H   0  0  0  0  0
    8.7958    1.3421   -2.6936 H   0  0  0  0  0
    7.4017   -0.6920   -2.5956 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
M  END

>  <Chemical Name>
CHEMBL2113702

>  <PubChem CID>
10340909

>  <Formula>
C13H11ClIN5

>  <Molecular Weight>
399.620000

>  <IUPAC Name>
2-chloro-N-[(3-iodophenyl)methyl]-9-methylpurin-6-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H11ClIN5/c1-20-7-17-10-11(18-13(14)19-12(10)20)16-6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)

>  <InChI Key>
ATOXAERIKXFYQV-UHFFFAOYSA-N

