
 CHEMBL2064656

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.8594    0.3402   -2.2071 C   0  0  0  0  0
    2.9894    0.7085   -1.3929 N   0  0  0  0  0
    4.2610    0.8063   -1.8950 C   0  0  0  0  0
    4.5932    0.6398   -3.0578 O   0  0  0  0  0
    5.2669    1.2209   -0.8808 C   0  0  0  0  0
    5.5128    0.3220    0.3130 C   0  0  0  0  0
    6.5698    0.4463   -0.7576 C   0  0  0  0  0
    7.7470    1.4246   -0.6876 C   0  0  0  0  0
    7.1077    2.7167   -1.2949 C   0  0  0  0  0
    5.6329    2.6837   -0.8477 C   0  0  0  0  0
    5.5469    3.2162    0.4778 O   0  0  0  0  0
    7.7161    3.9548   -0.9606 O   0  0  0  0  0
    8.3639    1.4880    0.6350 N   0  0  0  0  0
    9.0157    2.5478    1.2146 C   0  0  0  0  0
    9.3929    2.2948    2.4520 N   0  0  0  0  0
    9.0859    0.9698    2.6453 C   0  0  0  0  0
    8.5318    0.4259    1.4966 C   0  0  0  0  0
    8.2060   -0.8623    1.2947 N   0  0  0  0  0
    8.4420   -1.5938    2.3964 C   0  0  0  0  0
    8.9278   -1.1956    3.5863 N   0  0  0  0  0
    9.2637    0.1084    3.7474 C   0  0  0  0  0
    9.7703    0.5549    4.9747 N   0  0  0  0  0
   10.5193   -0.4556    5.6960 C   0  0  0  0  0
   11.0206    0.1076    7.0035 C   0  0  0  0  0
   12.2843    0.7099    7.0847 C   0  0  0  0  0
   12.7496    1.1957    8.3066 C   0  0  0  0  0
   11.9651    1.0975    9.4542 C   0  0  0  0  0
   10.6983    0.5199    9.3786 C   0  0  0  0  0
   10.2259    0.0339    8.1583 C   0  0  0  0  0
   14.3112    1.9132    8.3991 Cl  0  0  0  0  0
    8.2363   -2.9978    2.2725 C   0  0  0  0  0
    8.1538   -4.1899    2.1890 C   0  0  0  0  0
    8.1570   -5.6168    2.1010 C   0  0  0  0  0
    7.3045   -6.3766    2.9025 C   0  0  0  0  0
    7.3546   -7.7679    2.8280 C   0  0  0  0  0
    8.2464   -8.4025    1.9626 C   0  0  0  0  0
    9.0955   -7.6402    1.1605 C   0  0  0  0  0
    9.0502   -6.2475    1.2299 C   0  0  0  0  0
    6.3127   -8.7137    3.8191 Cl  0  0  0  0  0
    1.5435   -0.6647   -1.9167 H   0  0  0  0  0
    2.1057    0.3590   -3.2710 H   0  0  0  0  0
    1.0492    1.0448   -2.0015 H   0  0  0  0  0
    2.8473    0.8121   -0.3970 H   0  0  0  0  0
    5.0017   -0.6349    0.3722 H   0  0  0  0  0
    5.6783    0.7700    1.2854 H   0  0  0  0  0
    6.7480   -0.3918   -1.4206 H   0  0  0  0  0
    8.5533    1.0891   -1.3528 H   0  0  0  0  0
    7.1367    2.6169   -2.3881 H   0  0  0  0  0
    5.0121    3.3073   -1.4993 H   0  0  0  0  0
    4.6181    3.1381    0.7586 H   0  0  0  0  0
    7.2147    4.2918   -0.1871 H   0  0  0  0  0
    9.1992    3.4863    0.7100 H   0  0  0  0  0
   10.2363    1.4524    4.8590 H   0  0  0  0  0
   11.3722   -0.8087    5.1016 H   0  0  0  0  0
    9.8970   -1.3328    5.9176 H   0  0  0  0  0
   12.9080    0.7899    6.1977 H   0  0  0  0  0
   12.3323    1.4701   10.4064 H   0  0  0  0  0
   10.0790    0.4460   10.2690 H   0  0  0  0  0
    9.2334   -0.4115    8.1080 H   0  0  0  0  0
    6.6140   -5.8904    3.5866 H   0  0  0  0  0
    8.2868   -9.4873    1.9113 H   0  0  0  0  0
    9.7956   -8.1281    0.4870 H   0  0  0  0  0
    9.7210   -5.6573    0.6087 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
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  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
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
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 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 31 32  3  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 37 38  2  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064656

>  <PubChem CID>
57523212

>  <Formula>
C28H24Cl2N6O3

>  <Molecular Weight>
563.439000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[2-(3-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=C6)Cl

>  <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=C6)Cl

>  <InChI Std. ID>
InChI=1S/C28H24Cl2N6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(29)10-15/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
HTKXWXIDHKYUPT-WANRRHMFSA-N

