
 CHEMBL3125714

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.9037    1.9456   -1.3093 C   0  0  0  0  0
    2.4233    2.0014   -1.3127 C   0  0  0  0  0
    3.0144    1.3847   -0.0384 C   0  0  0  0  0
    4.5474    1.4328    0.0000 C   0  0  0  0  0
    5.0294    2.7940    0.0000 C   0  0  0  0  0
    5.4267    3.9159    0.0000 C   0  0  0  0  0
    5.7597    5.2992   -0.0044 C   0  0  0  0  0
    4.6879    6.1075   -0.0287 N   0  0  0  0  0
    5.0508    7.3926   -0.0592 C   0  0  0  0  0
    6.3411    7.8924   -0.0690 C   0  0  0  0  0
    7.3920    6.9510   -0.0084 C   0  0  0  0  0
    7.0619    5.6289    0.0143 N   0  0  0  0  0
    8.7319    7.3599    0.0437 N   0  0  0  0  0
    9.8143    6.3976   -0.0560 C   0  0  0  0  0
   11.2054    6.7600    0.3828 C   0  0  0  0  0
   10.4012    5.7783    1.1820 C   0  0  0  0  0
    6.3191    9.2710   -0.1227 N   0  0  0  0  0
    5.0396    9.5902   -0.1196 C   0  0  0  0  0
    4.2291    8.4830   -0.0581 N   0  0  0  0  0
    2.7833    8.5094    0.0859 C   0  0  0  0  0
    2.0447    8.5304   -1.2408 C   0  0  0  0  0
    2.3113    7.5959   -2.3965 C   0  0  0  0  0
    1.2710    7.2438   -1.3705 C   0  0  0  0  0
    1.6053    6.3593   -0.2038 C   0  0  0  0  0
    2.1372    7.3368    0.8727 C   0  0  0  0  0
    1.0266    7.8480    1.6429 O   0  0  0  0  0
    0.4340    5.7025    0.2732 O   0  0  0  0  0
    0.5071    2.4039   -2.2208 H   0  0  0  0  0
    0.4939    2.4893   -0.4520 H   0  0  0  0  0
    0.5485    0.9116   -1.2650 H   0  0  0  0  0
    2.7275    3.0495   -1.4097 H   0  0  0  0  0
    2.8042    1.4711   -2.1932 H   0  0  0  0  0
    2.6953    0.3374    0.0347 H   0  0  0  0  0
    2.6072    1.9035    0.8393 H   0  0  0  0  0
    4.9530    0.8844   -0.8579 H   0  0  0  0  0
    4.8945    0.9132    0.9004 H   0  0  0  0  0
    8.8559    8.3453   -0.1685 H   0  0  0  0  0
    9.7367    5.7642   -0.9370 H   0  0  0  0  0
   11.3745    7.7400    0.8118 H   0  0  0  0  0
   12.0347    6.3779   -0.2005 H   0  0  0  0  0
   10.6725    4.7306    1.1376 H   0  0  0  0  0
   10.0132    6.0968    2.1424 H   0  0  0  0  0
    4.6450   10.5987   -0.1446 H   0  0  0  0  0
    2.5591    9.4447    0.6164 H   0  0  0  0  0
    1.5175    9.4580   -1.4245 H   0  0  0  0  0
    1.9620    7.8956   -3.3797 H   0  0  0  0  0
    3.2304    7.0226   -2.4257 H   0  0  0  0  0
    0.2212    7.2892   -1.6243 H   0  0  0  0  0
    2.3357    5.6047   -0.5067 H   0  0  0  0  0
    2.7986    6.8471    1.5925 H   0  0  0  0  0
    0.2903    7.2209    1.4784 H   0  0  0  0  0
    0.7418    4.9013    0.7361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  3  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3125714

>  <PubChem CID>
76314563

>  <Formula>
C20H25N5O2

>  <Molecular Weight>
367.453000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[6-(cyclopropylamino)-2-hex-1-ynylpurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC3CC3)N=CN2C4C5CC5C(C4O)O

>  <Isomeric SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC3CC3)N=CN2[C@@H]4[C@H]5C[C@H]5[C@H]([C@H]4O)O

>  <InChI Std. ID>
InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1

>  <InChI Key>
FFXLBWBFFVZMAF-NFIDOXACSA-N

