
 I-Abopx

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9450    0.7672   -1.8048 C   0  0  0  0  0
    2.4611    0.8012   -1.7065 C   0  0  0  0  0
    2.9267    0.9645   -0.2576 C   0  0  0  0  0
    4.3821    1.0134   -0.1671 N   0  0  0  0  0
    5.0545   -0.2077   -0.0494 C   0  0  0  0  0
    4.5126   -1.3072   -0.0089 O   0  0  0  0  0
    6.4625   -0.0535   -0.0001 C   0  0  0  0  0
    7.0932    1.1429   -0.0764 C   0  0  0  0  0
    8.4444    0.9970   -0.0179 N   0  0  0  0  0
    8.6595   -0.3098    0.0817 C   0  0  0  0  0
    7.4522   -0.9824    0.1147 N   0  0  0  0  0
    9.9725   -0.9593    0.1516 C   0  0  0  0  0
   10.1504   -2.3288   -0.0900 C   0  0  0  0  0
   11.4269   -2.9009   -0.0366 C   0  0  0  0  0
   12.5376   -2.1197    0.2766 C   0  0  0  0  0
   12.3808   -0.7535    0.4919 C   0  0  0  0  0
   11.1052   -0.1816    0.4358 C   0  0  0  0  0
   13.7508   -2.7489    0.2550 O   0  0  0  0  0
   14.5737   -2.4977    1.3875 C   0  0  0  0  0
   14.1969   -3.3397    2.5919 C   0  0  0  0  0
   13.4297   -3.0263    3.4882 O   0  0  0  0  0
   14.7988   -4.5479    2.6034 O   0  0  0  0  0
    6.3949    2.3170   -0.2213 N   0  0  0  0  0
    4.9998    2.2768   -0.2946 C   0  0  0  0  0
    4.3327    3.2997   -0.4794 O   0  0  0  0  0
    7.0834    3.5975   -0.2973 C   0  0  0  0  0
    7.2394    4.2489    1.0589 C   0  0  0  0  0
    8.3132    3.9097    1.8927 C   0  0  0  0  0
    8.4454    4.5013    3.1552 C   0  0  0  0  0
    7.5322    5.4728    3.5983 C   0  0  0  0  0
    6.4277    5.7538    2.7861 C   0  0  0  0  0
    6.2885    5.1637    1.5259 C   0  0  0  0  0
    7.5602    5.9981    4.9026 N   0  0  0  0  0
   10.0766    3.9102    4.3383 I   0  0  0  0  0
    0.6357    0.6416   -2.8472 H   0  0  0  0  0
    0.5072    1.6980   -1.4306 H   0  0  0  0  0
    0.5326   -0.0649   -1.2254 H   0  0  0  0  0
    2.8444    1.6249   -2.3202 H   0  0  0  0  0
    2.8715   -0.1232   -2.1299 H   0  0  0  0  0
    2.5539    0.1297    0.3479 H   0  0  0  0  0
    2.5024    1.8802    0.1707 H   0  0  0  0  0
    7.3201   -1.9798    0.2081 H   0  0  0  0  0
    9.3149   -2.9726   -0.3483 H   0  0  0  0  0
   11.5538   -3.9606   -0.2439 H   0  0  0  0  0
   13.2323   -0.1057    0.6732 H   0  0  0  0  0
   10.9985    0.8893    0.6038 H   0  0  0  0  0
   14.6153   -1.4445    1.6848 H   0  0  0  0  0
   15.6024   -2.7547    1.1075 H   0  0  0  0  0
   14.4480   -4.9807    3.4097 H   0  0  0  0  0
    6.5305    4.2709   -0.9643 H   0  0  0  0  0
    8.0670    3.4642   -0.7655 H   0  0  0  0  0
    9.0358    3.1690    1.5547 H   0  0  0  0  0
    5.6549    6.4360    3.1321 H   0  0  0  0  0
    5.4190    5.4102    0.9181 H   0  0  0  0  0
    7.1220    6.9095    4.9871 H   0  0  0  0  0
    8.4906    5.9723    5.3126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
I-Abopx

>  <PubChem CID>
163889

>  <Formula>
C23H22IN5O5

>  <Molecular Weight>
575.363000

>  <IUPAC Name>
2-[4-[3-[(4-amino-3-iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)OCC(=O)O)N(C1=O)CC4=CC(=C(C=C4)N)I

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)OCC(=O)O)N(C1=O)CC4=CC(=C(C=C4)N)I

>  <InChI Std. ID>
InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)

>  <InChI Key>
DKJMGIXWGPEEFF-UHFFFAOYSA-N

