
 CHEMBL2064653

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.7601    0.9658   -2.1282 C   0  0  0  0  0
    2.9244    1.1903   -1.3099 N   0  0  0  0  0
    4.1971    1.1090   -1.8103 C   0  0  0  0  0
    4.5020    0.8669   -2.9677 O   0  0  0  0  0
    5.2506    1.4424   -0.8150 C   0  0  0  0  0
    5.4364    0.5640    0.4037 C   0  0  0  0  0
    6.4689    0.5353   -0.6973 C   0  0  0  0  0
    7.7412    1.3887   -0.7166 C   0  0  0  0  0
    7.2121    2.7096   -1.3717 C   0  0  0  0  0
    5.7706    2.8581   -0.8500 C   0  0  0  0  0
    5.8099    3.4386    0.4575 O   0  0  0  0  0
    7.9610    3.8948   -1.1502 O   0  0  0  0  0
    8.3980    1.4621    0.5843 N   0  0  0  0  0
    9.1114    2.5109    1.1021 C   0  0  0  0  0
    9.4559    2.3112    2.3545 N   0  0  0  0  0
    9.1042    1.0083    2.6145 C   0  0  0  0  0
    8.5219    0.4336    1.4945 C   0  0  0  0  0
    8.1401   -0.8478    1.3583 N   0  0  0  0  0
    8.3657   -1.5390    2.4928 C   0  0  0  0  0
    8.8483   -1.0949    3.6730 N   0  0  0  0  0
    9.2336    0.2017    3.7664 C   0  0  0  0  0
    9.7470    0.6120    4.9992 N   0  0  0  0  0
    9.5652    2.0131    5.3399 C   0  0  0  0  0
   10.0855    2.2749    6.7349 C   0  0  0  0  0
    9.2375    2.7550    7.7431 C   0  0  0  0  0
    9.7485    3.0372    9.0105 C   0  0  0  0  0
   11.1004    2.8460    9.2899 C   0  0  0  0  0
   11.9507    2.3661    8.2949 C   0  0  0  0  0
   11.4460    2.0831    7.0253 C   0  0  0  0  0
    8.7007    3.6373   10.2374 Cl  0  0  0  0  0
    8.1630   -2.9471    2.4057 C   0  0  0  0  0
    8.0891   -4.1440    2.3119 C   0  0  0  0  0
    8.1058   -5.5677    2.1825 C   0  0  0  0  0
    7.2598   -6.3630    2.9576 C   0  0  0  0  0
    7.3153   -7.7546    2.8459 C   0  0  0  0  0
    8.2145   -8.3506    1.9607 C   0  0  0  0  0
    9.0564   -7.5574    1.1823 C   0  0  0  0  0
    9.0018   -6.1671    1.2924 C   0  0  0  0  0
    1.3607   -0.0233   -1.8924 H   0  0  0  0  0
    2.0017    1.0244   -3.1922 H   0  0  0  0  0
    1.0162    1.7261   -1.8765 H   0  0  0  0  0
    2.7949    1.3286   -0.3165 H   0  0  0  0  0
    4.8237   -0.3265    0.5118 H   0  0  0  0  0
    5.6829    1.0215    1.3543 H   0  0  0  0  0
    6.5346   -0.3413   -1.3308 H   0  0  0  0  0
    8.4890    0.9407   -1.3835 H   0  0  0  0  0
    7.1701    2.5459   -2.4566 H   0  0  0  0  0
    5.1879    3.5264   -1.4924 H   0  0  0  0  0
    4.8932    3.4730    0.7832 H   0  0  0  0  0
    7.5322    4.3387   -0.3876 H   0  0  0  0  0
    9.3591    3.4057    0.5494 H   0  0  0  0  0
    9.4542   -0.0506    5.7102 H   0  0  0  0  0
    8.5046    2.2885    5.2784 H   0  0  0  0  0
   10.1274    2.6695    4.6668 H   0  0  0  0  0
    8.1822    2.9194    7.5398 H   0  0  0  0  0
   11.4972    3.0706   10.2760 H   0  0  0  0  0
   13.0068    2.2160    8.5037 H   0  0  0  0  0
   12.1162    1.7137    6.2497 H   0  0  0  0  0
    6.5625   -5.9082    3.6565 H   0  0  0  0  0
    6.6619   -8.3747    3.4542 H   0  0  0  0  0
    8.2620   -9.4336    1.8801 H   0  0  0  0  0
    9.7598   -8.0197    0.4946 H   0  0  0  0  0
    9.6676   -5.5555    0.6880 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
  2 42  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 43  1  0  0  0
  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
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 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
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  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 59  1  0  0  0
 35 36  2  0  0  0
 35 60  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>
CHEMBL2064653

>  <PubChem CID>
57523714

>  <Formula>
C28H25ClN6O3

>  <Molecular Weight>
528.997000

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

>  <XlogP>
3.1

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C28H25ClN6O3/c1-30-27(38)28-13-19(28)22(23(36)24(28)37)35-15-32-21-25(31-14-17-8-5-9-18(29)12-17)33-20(34-26(21)35)11-10-16-6-3-2-4-7-16/h2-9,12,15,19,22-24,36-37H,13-14H2,1H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
KZUGDLQNHMJHQU-WANRRHMFSA-N

