
 CHEMBL553037

 80 82  0  0  0  0  0  0  0  0999 V2000
   10.8411    0.6381   -0.3058 C   0  0  0  0  0
    9.5794    0.7754    0.5305 C   0  0  0  0  0
    8.3209    0.6148   -0.3235 C   0  0  0  0  0
    7.1068    0.7090    0.4796 N   0  0  0  0  0
    6.4754    1.9145    0.6779 C   0  0  0  0  0
    5.3827    2.0148    1.4746 C   0  0  0  0  0
    4.7873    0.9170    2.1426 C   0  0  0  0  0
    3.8142    1.0484    2.8784 O   0  0  0  0  0
    5.4228   -0.2953    1.8644 N   0  0  0  0  0
    6.6023   -0.4389    1.1046 C   0  0  0  0  0
    7.1651   -1.5324    0.9950 O   0  0  0  0  0
    4.8570   -1.4978    2.4674 C   0  0  0  0  0
    5.4518   -1.7832    3.8474 C   0  0  0  0  0
    4.8393   -3.0306    4.4646 C   0  0  0  0  0
    5.0293    3.3285    1.4450 N   0  0  0  0  0
    5.9010    3.9777    0.5928 C   0  0  0  0  0
    6.8039    3.1191    0.1310 N   0  0  0  0  0
    5.7680    5.3898    0.2182 C   0  0  0  0  0
    5.1391    6.3290    1.0471 C   0  0  0  0  0
    4.9913    7.6600    0.6335 C   0  0  0  0  0
    5.4528    8.0716   -0.6173 C   0  0  0  0  0
    6.1057    7.1523   -1.4372 C   0  0  0  0  0
    6.2642    5.8243   -1.0183 C   0  0  0  0  0
    5.2560    9.3935   -0.9200 O   0  0  0  0  0
    5.0865    9.6712   -2.3101 C   0  0  0  0  0
    4.6328   11.1159   -2.5105 C   0  0  0  0  0
    3.7147   11.4216   -3.2656 O   0  0  0  0  0
    5.4024   12.0439   -1.8353 N   0  0  0  0  0
    5.0951   13.4652   -1.9220 C   0  0  0  0  0
    6.0567   14.3255   -1.0985 C   0  0  0  0  0
    7.4375   14.1811   -1.5229 N   0  0  0  0  0
    8.0005   15.0063   -2.4825 C   0  0  0  0  0
    7.3691   15.9057   -3.0298 O   0  0  0  0  0
    9.4655   14.6354   -2.8374 C   0  0  0  0  0
   10.0682   15.6363   -3.8384 C   0  0  0  0  0
   11.4577   15.2252   -4.3419 C   0  0  0  0  0
   11.9956   16.2105   -5.3847 C   0  0  0  0  0
   13.4154   15.8698   -5.8434 C   0  0  0  0  0
   13.4737   14.5770   -6.5170 N   0  0  0  0  0
   10.2805   14.5649   -1.6059 N   0  0  0  0  0
   11.7284    0.7671    0.3220 H   0  0  0  0  0
   10.8717    1.3935   -1.0973 H   0  0  0  0  0
   10.8967   -0.3511   -0.7718 H   0  0  0  0  0
    9.5746    1.7555    1.0220 H   0  0  0  0  0
    9.5926    0.0232    1.3283 H   0  0  0  0  0
    8.3377   -0.3618   -0.8226 H   0  0  0  0  0
    8.2909    1.3722   -1.1158 H   0  0  0  0  0
    5.0309   -2.3523    1.8025 H   0  0  0  0  0
    3.7698   -1.3807    2.5510 H   0  0  0  0  0
    5.2828   -0.9294    4.5139 H   0  0  0  0  0
    6.5375   -1.9133    3.7699 H   0  0  0  0  0
    3.7578   -2.9154    4.5902 H   0  0  0  0  0
    5.2768   -3.2219    5.4492 H   0  0  0  0  0
    5.0200   -3.9086    3.8360 H   0  0  0  0  0
    4.2280    3.7360    1.9096 H   0  0  0  0  0
    4.7647    6.0517    2.0289 H   0  0  0  0  0
    4.4986    8.3742    1.2894 H   0  0  0  0  0
    6.5148    7.4337   -2.4019 H   0  0  0  0  0
    6.7737    5.1183   -1.6734 H   0  0  0  0  0
    4.3246    9.0138   -2.7459 H   0  0  0  0  0
    6.0373    9.5627   -2.8443 H   0  0  0  0  0
    5.9348   11.6952   -1.0468 H   0  0  0  0  0
    4.0685   13.6087   -1.5671 H   0  0  0  0  0
    5.1262   13.7500   -2.9803 H   0  0  0  0  0
    6.0209   14.0274   -0.0453 H   0  0  0  0  0
    5.7623   15.3784   -1.1652 H   0  0  0  0  0
    7.9475   13.3601   -1.2366 H   0  0  0  0  0
    9.4342   13.6403   -3.2985 H   0  0  0  0  0
   10.1215   16.6341   -3.3828 H   0  0  0  0  0
    9.3957   15.7300   -4.7012 H   0  0  0  0  0
   11.3985   14.2188   -4.7725 H   0  0  0  0  0
   12.1653   15.1815   -3.5066 H   0  0  0  0  0
   12.0053   17.2201   -4.9554 H   0  0  0  0  0
   11.3219   16.2413   -6.2500 H   0  0  0  0  0
   14.0933   15.8567   -4.9828 H   0  0  0  0  0
   13.7715   16.6469   -6.5285 H   0  0  0  0  0
   12.8775   14.5989   -7.3439 H   0  0  0  0  0
   14.4218   14.4174   -6.8559 H   0  0  0  0  0
    9.8910   13.8933   -0.9528 H   0  0  0  0  0
   11.2154   14.2330   -1.8372 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
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  2  3  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553037

>  <PubChem CID>
44298552

>  <Formula>
C27H40N8O5

>  <Molecular Weight>
556.668000

>  <IUPAC Name>
2,6-diamino-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]hexanamide

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCNC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCNC(=O)C(CCCCN)N

>  <InChI Std. ID>
InChI=1S/C27H40N8O5/c1-3-15-34-24-22(26(38)35(16-4-2)27(34)39)32-23(33-24)18-8-10-19(11-9-18)40-17-21(36)30-13-14-31-25(37)20(29)7-5-6-12-28/h8-11,20H,3-7,12-17,28-29H2,1-2H3,(H,30,36)(H,31,37)(H,32,33)

>  <InChI Key>
AFUKOGGTPWMWJR-UHFFFAOYSA-N

