
 CHEMBL583745

 77 81  0  0  0  0  0  0  0  0999 V2000
    3.1667    3.6867   -3.9112 C   0  0  0  0  0
    4.1545    3.6531   -2.8672 N   0  0  0  0  0
    5.0508    2.6279   -2.7729 C   0  0  0  0  0
    5.0910    1.6452   -3.5026 O   0  0  0  0  0
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    7.8988    1.4203   -0.7986 C   0  0  0  0  0
    8.4341    2.2791   -1.9809 C   0  0  0  0  0
    7.3995    3.4062   -2.1794 C   0  0  0  0  0
    7.7300    4.5525   -1.3980 O   0  0  0  0  0
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    9.1312    1.1857    2.5725 C   0  0  0  0  0
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   10.8233   -0.0034    5.6209 C   0  0  0  0  0
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   15.7676   -0.3908    7.2107 Cl  0  0  0  0  0
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    7.1052   -5.8306    1.3139 C   0  0  0  0  0
    6.9391   -7.3239    1.1670 C   0  0  0  0  0
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    1.9508   -7.7033    2.8915 C   0  0  0  0  0
    1.2824   -8.9280    3.3103 N   0  0  0  0  0
    2.5173    2.8114   -3.8204 H   0  0  0  0  0
    3.6689    3.6635   -4.8825 H   0  0  0  0  0
    2.5796    4.6022   -3.8157 H   0  0  0  0  0
    4.2727    4.4625   -2.2641 H   0  0  0  0  0
    4.6465    2.7339   -0.0016 H   0  0  0  0  0
    6.2210    3.5184    0.4075 H   0  0  0  0  0
    5.8380    0.7172   -0.9239 H   0  0  0  0  0
    8.1030    0.3758   -1.0704 H   0  0  0  0  0
    8.4227    1.6560   -2.8863 H   0  0  0  0  0
    7.3787    3.7244   -3.2275 H   0  0  0  0  0
    8.6999    4.6484   -1.4918 H   0  0  0  0  0
   10.3606    2.2608   -2.3110 H   0  0  0  0  0
    8.9224    3.7004    0.6298 H   0  0  0  0  0
   10.3031    1.8217    4.7167 H   0  0  0  0  0
   10.5326   -1.0596    5.5639 H   0  0  0  0  0
   10.6984    0.2881    6.6716 H   0  0  0  0  0
   12.9325   -0.3993    7.2684 H   0  0  0  0  0
   16.1133    0.3124    4.4667 H   0  0  0  0  0
   14.4470    0.7509    2.6852 H   0  0  0  0  0
   12.0514    0.6176    3.1645 H   0  0  0  0  0
    8.4265   -5.9370    3.0238 H   0  0  0  0  0
    9.2611   -5.8190    1.4794 H   0  0  0  0  0
    7.1028   -5.3835    0.3123 H   0  0  0  0  0
    6.2486   -5.4322    1.8683 H   0  0  0  0  0
    5.7192   -8.7833    0.5436 H   0  0  0  0  0
    4.1465   -7.5420   -0.6461 H   0  0  0  0  0
    4.9803   -6.0380   -0.2453 H   0  0  0  0  0
    2.8942   -6.0143    0.9539 H   0  0  0  0  0
    4.1612   -6.2618    2.1537 H   0  0  0  0  0
    3.6932   -8.7274    2.1348 H   0  0  0  0  0
    2.4313   -8.4694    0.9265 H   0  0  0  0  0
    1.2033   -6.9798    2.5484 H   0  0  0  0  0
    2.4691   -7.2653    3.7513 H   0  0  0  0  0
    0.7585   -9.3221    2.5302 H   0  0  0  0  0
    0.5981   -8.7109    4.0338 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL583745

>  <PubChem CID>
45483964

>  <Formula>
C29H35ClN8O4

>  <Molecular Weight>
595.101000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-[5-(4-aminobutylamino)-5-oxopent-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CCCC(=O)NCCCCN

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CCCC(=O)NCCCCN

>  <InChI Std. ID>
InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1

>  <InChI Key>
DIQKIIUQVZHRFM-SDSNXHIZSA-N

