
 CHEMBL2064655

 63 68  0  0  0  0  0  0  0  0999 V2000
    9.6668    0.8851   -6.7006 C   0  0  0  0  0
    9.6487    0.6709   -5.2759 N   0  0  0  0  0
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    8.1608   -0.3238   -2.4945 C   0  0  0  0  0
    9.0593   -1.1314   -1.7413 O   0  0  0  0  0
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    8.9555    2.5727    0.9355 C   0  0  0  0  0
    9.3390    2.3725    2.1717 N   0  0  0  0  0
    9.0610    1.0474    2.4216 C   0  0  0  0  0
    8.5191    0.4406    1.2941 C   0  0  0  0  0
    8.1708   -0.8514    1.1859 N   0  0  0  0  0
    8.3992   -1.5203    2.3342 C   0  0  0  0  0
    8.8602   -1.0496    3.5116 N   0  0  0  0  0
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    9.6738    0.7142    4.8259 N   0  0  0  0  0
    9.3788    2.1016    5.1369 C   0  0  0  0  0
    9.9278    2.4571    6.4966 C   0  0  0  0  0
   11.2418    2.9388    6.6110 C   0  0  0  0  0
   11.7474    3.3088    7.8545 C   0  0  0  0  0
   10.9601    3.1919    8.9977 C   0  0  0  0  0
    9.6594    2.6960    8.8965 C   0  0  0  0  0
    9.1448    2.3268    7.6518 C   0  0  0  0  0
   13.3489    3.9265    7.9762 Cl  0  0  0  0  0
    8.2071   -2.9315    2.2639 C   0  0  0  0  0
    8.1430   -4.1290    2.1747 C   0  0  0  0  0
    8.1753   -5.5572    2.0602 C   0  0  0  0  0
    7.3078   -6.3200    2.8509 C   0  0  0  0  0
    7.3590   -7.7159    2.8091 C   0  0  0  0  0
    8.2746   -8.3579    1.9765 C   0  0  0  0  0
    9.1325   -7.6052    1.1741 C   0  0  0  0  0
    9.0825   -6.2083    1.2115 C   0  0  0  0  0
   10.1750   -5.3362    0.1907 Cl  0  0  0  0  0
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    8.7084    1.2659   -7.0617 H   0  0  0  0  0
    9.8950   -0.0666   -7.1869 H   0  0  0  0  0
   10.4259    0.1806   -4.8528 H   0  0  0  0  0
   10.7229    2.1695   -2.7939 H   0  0  0  0  0
   10.5358    0.9238   -1.4944 H   0  0  0  0  0
    8.3740    3.0044   -2.3771 H   0  0  0  0  0
    6.9199    2.2346   -0.7494 H   0  0  0  0  0
    6.2772    0.6544   -2.2485 H   0  0  0  0  0
    7.7175   -0.9448   -3.2805 H   0  0  0  0  0
    9.6358   -1.5952   -2.3719 H   0  0  0  0  0
    7.1614   -1.1085   -0.2375 H   0  0  0  0  0
    9.0242    3.5151    0.4060 H   0  0  0  0  0
    9.4029    0.0431    5.5378 H   0  0  0  0  0
    8.2978    2.2913    5.1142 H   0  0  0  0  0
    9.8480    2.7847    4.4220 H   0  0  0  0  0
   11.8620    3.0322    5.7215 H   0  0  0  0  0
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    6.5954   -5.8324    3.5133 H   0  0  0  0  0
    6.6894   -8.3025    3.4341 H   0  0  0  0  0
    8.3222   -9.4440    1.9532 H   0  0  0  0  0
    9.8436   -8.1118    0.5264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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 10  1  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
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  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 48  1  0  0  0
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 32 33  1  0  0  0
 33 34  2  0  0  0
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 34 35  1  0  0  0
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 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064655

>  <PubChem CID>
57523211

>  <Formula>
C28H24Cl2N6O3

>  <Molecular Weight>
563.439000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=CC=C6Cl

>  <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#CC6=CC=CC=C6Cl

>  <InChI Std. ID>
InChI=1S/C28H24Cl2N6O3/c1-31-27(39)28-12-18(28)22(23(37)24(28)38)36-14-33-21-25(32-13-15-5-4-7-17(29)11-15)34-20(35-26(21)36)10-9-16-6-2-3-8-19(16)30/h2-8,11,14,18,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t18-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
CYJIIKWKVVDPGM-JIGPFOKVSA-N

