
 CHEMBL2064660

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.3348    1.0072   -4.6801 C   0  0  0  0  0
    5.1998    1.1730   -3.5388 N   0  0  0  0  0
    4.9107    2.0812   -2.5504 C   0  0  0  0  0
    3.9151    2.7861   -2.5110 O   0  0  0  0  0
    5.9679    2.2432   -1.5146 C   0  0  0  0  0
    5.6599    1.7853   -0.0993 C   0  0  0  0  0
    6.6922    1.0531   -0.9159 C   0  0  0  0  0
    8.1853    1.3629   -0.8489 C   0  0  0  0  0
    8.3260    2.5403   -1.8606 C   0  0  0  0  0
    6.9985    3.3236   -1.7602 C   0  0  0  0  0
    7.0755    4.2459   -0.6745 O   0  0  0  0  0
    9.4754    3.3568   -1.7178 O   0  0  0  0  0
    8.6383    1.5061    0.5236 N   0  0  0  0  0
    9.1551    2.5972    1.1662 C   0  0  0  0  0
    9.4259    2.3555    2.4334 N   0  0  0  0  0
    9.0677    1.0420    2.6264 C   0  0  0  0  0
    8.6058    0.4842    1.4451 C   0  0  0  0  0
    8.2021   -0.7833    1.2490 N   0  0  0  0  0
    8.2868   -1.4860    2.3959 C   0  0  0  0  0
    8.7042   -1.0778    3.6113 N   0  0  0  0  0
    9.1012    0.2103    3.7642 C   0  0  0  0  0
    9.5235    0.6780    5.0131 N   0  0  0  0  0
   10.0795   -0.3382    5.8830 C   0  0  0  0  0
   10.5199    0.2890    7.1848 C   0  0  0  0  0
    9.5875    0.5211    8.2083 C   0  0  0  0  0
    9.9990    1.0739    9.4204 C   0  0  0  0  0
   11.3347    1.4141    9.6247 C   0  0  0  0  0
   12.2647    1.2087    8.6057 C   0  0  0  0  0
   11.8592    0.6528    7.3902 C   0  0  0  0  0
    8.8520    1.3287   10.6781 Cl  0  0  0  0  0
    8.0328   -2.8840    2.2919 C   0  0  0  0  0
    7.9402   -4.0789    2.2251 C   0  0  0  0  0
    7.9832   -5.5053    2.1527 C   0  0  0  0  0
    7.3910   -6.2902    3.1388 C   0  0  0  0  0
    7.5339   -7.6841    3.1034 C   0  0  0  0  0
    8.2630   -8.3233    2.0826 C   0  0  0  0  0
    8.8200   -7.5064    1.0820 C   0  0  0  0  0
    8.6895   -6.1148    1.1184 C   0  0  0  0  0
    8.4632   -9.7913    2.0711 C   0  0  0  0  0
    9.6834  -10.3563    1.6525 C   0  0  0  0  0
    9.8836  -11.7401    1.6380 C   0  0  0  0  0
    8.8685  -12.5937    2.0553 C   0  0  0  0  0
    7.6546  -12.0637    2.4816 C   0  0  0  0  0
    7.4538  -10.6788    2.4845 C   0  0  0  0  0
    4.6308    1.7309   -5.4444 H   0  0  0  0  0
    3.2904    1.1737   -4.4049 H   0  0  0  0  0
    4.4630   -0.0063   -5.0673 H   0  0  0  0  0
    6.0856    0.6886   -3.5383 H   0  0  0  0  0
    4.7134    1.2828    0.0819 H   0  0  0  0  0
    5.9747    2.3945    0.7402 H   0  0  0  0  0
    6.4673    0.0432   -1.2315 H   0  0  0  0  0
    8.7589    0.5164   -1.2504 H   0  0  0  0  0
    8.3687    2.0981   -2.8656 H   0  0  0  0  0
    6.8167    3.8989   -2.6740 H   0  0  0  0  0
    6.1737    4.5968   -0.5417 H   0  0  0  0  0
    9.1582    4.2223   -1.3873 H   0  0  0  0  0
    9.3141    3.5540    0.6909 H   0  0  0  0  0
   10.0726    1.5286    4.9109 H   0  0  0  0  0
   10.9353   -0.8362    5.4089 H   0  0  0  0  0
    9.3385   -1.1159    6.1102 H   0  0  0  0  0
    8.5415    0.2641    8.0547 H   0  0  0  0  0
   11.6555    1.8404   10.5713 H   0  0  0  0  0
   13.3065    1.4788    8.7594 H   0  0  0  0  0
   12.5965    0.4969    6.6051 H   0  0  0  0  0
    6.8397   -5.8291    3.9553 H   0  0  0  0  0
    7.0910   -8.2649    3.9099 H   0  0  0  0  0
    9.3759   -7.9463    0.2569 H   0  0  0  0  0
    9.1611   -5.5137    0.3449 H   0  0  0  0  0
   10.5083   -9.7179    1.3429 H   0  0  0  0  0
   10.8356  -12.1459    1.3059 H   0  0  0  0  0
    9.0239  -13.6691    2.0500 H   0  0  0  0  0
    6.8588  -12.7267    2.8111 H   0  0  0  0  0
    6.4862  -10.3009    2.8073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  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
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  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 53  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
 19 31  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  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 63  1  0  0  0
 29 64  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
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 36 39  1  0  0  0
 37 38  2  0  0  0
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 38 68  1  0  0  0
 39 40  2  0  0  0
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 40 41  1  0  0  0
 40 69  1  0  0  0
 41 42  2  0  0  0
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 42 43  1  0  0  0
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 43 44  2  0  0  0
 43 72  1  0  0  0
 44 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064660

>  <PubChem CID>
57523251

>  <Formula>
C34H29ClN6O3

>  <Molecular Weight>
605.095000

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

>  <XlogP>
4.7

>  <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=C(C=C6)C7=CC=CC=C7

>  <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=C(C=C6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C34H29ClN6O3/c1-36-33(44)34-17-25(34)28(29(42)30(34)43)41-19-38-27-31(37-18-21-6-5-9-24(35)16-21)39-26(40-32(27)41)15-12-20-10-13-23(14-11-20)22-7-3-2-4-8-22/h2-11,13-14,16,19,25,28-30,42-43H,17-18H2,1H3,(H,36,44)(H,37,39,40)/t25-,28-,29+,30+,34+/m1/s1

>  <InChI Key>
XMUDTSDEEPCGFL-HDFRBTCWSA-N

