
 CHEMBL3800106

 63 68  0  0  0  0  0  0  0  0999 V2000
    3.6162    6.5958   -3.9086 C   0  0  0  0  0
    4.2189    6.1082   -2.6957 N   0  0  0  0  0
    4.6112    4.7996   -2.5684 C   0  0  0  0  0
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    6.9632    2.7867   -0.5099 C   0  0  0  0  0
    7.7756    3.8559   -1.2968 C   0  0  0  0  0
    6.8628    5.0973   -1.4149 C   0  0  0  0  0
    7.0478    6.0788   -0.4040 O   0  0  0  0  0
    9.0784    4.1342   -0.8149 O   0  0  0  0  0
    7.2764    2.5388    0.8884 N   0  0  0  0  0
    7.1996    1.3045    1.4906 C   0  0  0  0  0
    7.7016    1.3111    2.7083 N   0  0  0  0  0
    8.1122    2.6085    2.9194 C   0  0  0  0  0
    8.7455    3.2707    3.9786 C   0  0  0  0  0
    8.9358    4.6138    3.9343 N   0  0  0  0  0
    8.5549    5.2391    2.8085 C   0  0  0  0  0
    7.9812    4.7158    1.7005 N   0  0  0  0  0
    7.7927    3.3941    1.8220 C   0  0  0  0  0
    8.6924    6.6548    2.7373 C   0  0  0  0  0
    8.6823    7.8279    2.4777 C   0  0  0  0  0
    8.5557    9.1709    2.0023 C   0  0  0  0  0
    9.0051    9.4932    0.7180 C   0  0  0  0  0
    8.8193   10.7813    0.2132 C   0  0  0  0  0
    8.1807   11.7473    0.9897 C   0  0  0  0  0
    7.7318   11.4275    2.2717 C   0  0  0  0  0
    7.9189   10.1398    2.7795 C   0  0  0  0  0
    9.0861    2.5478    5.1962 C   0  0  0  0  0
   10.2477    1.9181    5.4387 C   0  0  0  0  0
   11.3910    1.8586    4.5207 C   0  0  0  0  0
   11.5435    0.7699    3.6521 C   0  0  0  0  0
   12.6747    0.6698    2.8373 C   0  0  0  0  0
   13.6588    1.6570    2.8843 C   0  0  0  0  0
   13.5100    2.7485    3.7391 C   0  0  0  0  0
   12.3792    2.8502    4.5541 C   0  0  0  0  0
   10.4781    1.2426    6.6214 O   0  0  0  0  0
    3.1119    7.5409   -3.6920 H   0  0  0  0  0
    2.9017    5.8679   -4.3002 H   0  0  0  0  0
    4.4055    6.7625   -4.6465 H   0  0  0  0  0
    4.5940    6.7828   -2.0374 H   0  0  0  0  0
    3.6827    4.1799   -0.0354 H   0  0  0  0  0
    5.1646    4.6573    0.8761 H   0  0  0  0  0
    4.9476    2.3587   -1.2284 H   0  0  0  0  0
    7.1624    1.8276   -1.0085 H   0  0  0  0  0
    7.8979    3.4604   -2.3141 H   0  0  0  0  0
    7.0690    5.6013   -2.3654 H   0  0  0  0  0
    7.1226    5.6289    0.4610 H   0  0  0  0  0
    8.9912    4.7974   -0.1014 H   0  0  0  0  0
    6.7886    0.4369    0.9888 H   0  0  0  0  0
    9.4845    8.7398    0.0969 H   0  0  0  0  0
    9.1638   11.0264   -0.7883 H   0  0  0  0  0
    8.0276   12.7480    0.5936 H   0  0  0  0  0
    7.2277   12.1793    2.8731 H   0  0  0  0  0
    7.5516    9.8954    3.7727 H   0  0  0  0  0
    8.2924    2.5453    5.9344 H   0  0  0  0  0
   10.7912   -0.0145    3.6245 H   0  0  0  0  0
   12.7940   -0.1857    2.1782 H   0  0  0  0  0
   14.5453    1.5712    2.2612 H   0  0  0  0  0
   14.2805    3.5136    3.7837 H   0  0  0  0  0
   12.2818    3.6930    5.2334 H   0  0  0  0  0
    9.6835    1.3038    7.1752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
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  5  6  1  0  0  0
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  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 47  1  0  0  0
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 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3800106

>  <PubChem CID>
136048802

>  <Formula>
C29H25N5O4

>  <Molecular Weight>
507.550000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(Z)-2-hydroxy-2-phenylethenyl]-2-(2-phenylethynyl)purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C(N=C(N=C43)C#CC5=CC=CC=C5)C=C(C6=CC=CC=C6)O

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)C#CC5=CC=CC=C5)/C=C(/C6=CC=CC=C6)\O

>  <InChI Std. ID>
InChI=1S/C29H25N5O4/c1-30-28(38)29-15-19(29)24(25(36)26(29)37)34-16-31-23-20(14-21(35)18-10-6-3-7-11-18)32-22(33-27(23)34)13-12-17-8-4-2-5-9-17/h2-11,14,16,19,24-26,35-37H,15H2,1H3,(H,30,38)/b21-14-/t19-,24-,25+,26+,29+/m1/s1

>  <InChI Key>
XDLLKPFLFMZRNM-ONFWOEHCSA-N

