
 CHEMBL70059

 80 82  0  0  0  0  0  0  0  0999 V2000
    2.6601    1.1549    5.0058 C   0  0  0  0  0
    4.0316    1.1461    4.3484 C   0  0  0  0  0
    3.9190    0.8851    2.8472 C   0  0  0  0  0
    5.2189    0.8614    2.1852 N   0  0  0  0  0
    5.7128    1.9734    1.5478 C   0  0  0  0  0
    6.8828    1.9385    0.8624 C   0  0  0  0  0
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    8.7369    0.7787    0.1008 O   0  0  0  0  0
    7.1811   -0.3102    1.4519 N   0  0  0  0  0
    5.9663   -0.3205    2.1722 C   0  0  0  0  0
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    7.0311    3.1841    0.3290 N   0  0  0  0  0
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    5.1315    3.2001    1.4780 N   0  0  0  0  0
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    1.2932   12.6224   -5.1954 O   0  0  0  0  0
    1.7225   10.6419   -6.5827 C   0  0  0  0  0
    0.2036   10.5731   -6.8114 C   0  0  0  0  0
   -0.2715    9.4746   -7.7727 C   0  0  0  0  0
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    4.6531    0.3766    4.8205 H   0  0  0  0  0
    4.5274    2.1074    4.5258 H   0  0  0  0  0
    3.2836    1.6427    2.3725 H   0  0  0  0  0
    3.4278   -0.0815    2.6794 H   0  0  0  0  0
    7.7234   -2.1850    2.2481 H   0  0  0  0  0
    9.0046   -1.3181    1.4156 H   0  0  0  0  0
    8.3348   -3.2074    0.0582 H   0  0  0  0  0
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    5.9523   -3.4493    0.8469 H   0  0  0  0  0
    6.1169   -3.4719   -0.9159 H   0  0  0  0  0
    5.5193   -2.0179   -0.1133 H   0  0  0  0  0
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    4.6321    5.7808    2.1215 H   0  0  0  0  0
    4.0963    8.0598    1.4886 H   0  0  0  0  0
    6.1201    7.4985   -2.2814 H   0  0  0  0  0
    6.6660    5.1935   -1.6362 H   0  0  0  0  0
    3.7682    9.9660    0.6955 H   0  0  0  0  0
    2.7170    9.2178   -0.5631 H   0  0  0  0  0
    4.1031   10.6496   -2.7633 H   0  0  0  0  0
    3.8862   13.4974   -2.2941 H   0  0  0  0  0
    2.3552   12.8214   -2.8531 H   0  0  0  0  0
    5.0527   12.6403   -4.3399 H   0  0  0  0  0
    3.7240   13.7420   -4.7570 H   0  0  0  0  0
    4.0348   11.0683   -5.6162 H   0  0  0  0  0
    2.0684    9.7096   -6.1213 H   0  0  0  0  0
   -0.1568   11.5385   -7.1917 H   0  0  0  0  0
   -0.2941   10.4301   -5.8429 H   0  0  0  0  0
    0.1101    9.6729   -8.7811 H   0  0  0  0  0
   -1.3653    9.5306   -7.8441 H   0  0  0  0  0
   -0.3114    7.8532   -6.3486 H   0  0  0  0  0
    1.2146    7.9944   -7.2243 H   0  0  0  0  0
    0.1080    7.2286   -9.3269 H   0  0  0  0  0
   -1.4211    7.0372   -8.4549 H   0  0  0  0  0
   -0.3614    5.4556   -7.0335 H   0  0  0  0  0
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    2.3142   10.0457   -8.4587 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL70059

>  <PubChem CID>
44308256

>  <Formula>
C27H40N8O5

>  <Molecular Weight>
556.668000

>  <IUPAC Name>
(2S)-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@H](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)/t20-/m0/s1

>  <InChI Key>
AFUKOGGTPWMWJR-FQEVSTJZSA-N

