
 CHEMBL3125715

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.8448    2.0083    1.1065 C   0  0  0  0  0
    2.3626    2.0452    1.1900 C   0  0  0  0  0
    3.0134    1.3913   -0.0363 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
    5.7980    5.2928   -0.0662 C   0  0  0  0  0
    4.7450    6.1226   -0.1745 N   0  0  0  0  0
    5.1428    7.3882   -0.3384 C   0  0  0  0  0
    6.4450    7.8499   -0.3843 C   0  0  0  0  0
    7.4749    6.8945   -0.2409 C   0  0  0  0  0
    7.1139    5.5908   -0.0797 N   0  0  0  0  0
    8.8148    7.2890   -0.2947 N   0  0  0  0  0
    9.7652    6.5239    0.5040 C   0  0  0  0  0
   10.4374    5.4456   -0.3561 C   0  0  0  0  0
   11.7862    6.0169   -0.8079 C   0  0  0  0  0
   11.8276    7.4524   -0.3063 C   0  0  0  0  0
   10.9299    7.4294    0.9208 C   0  0  0  0  0
    6.4674    9.2185   -0.5599 N   0  0  0  0  0
    5.1999    9.5675   -0.6454 C   0  0  0  0  0
    4.3571    8.4909   -0.5176 N   0  0  0  0  0
    2.9083    8.5578   -0.5693 C   0  0  0  0  0
    2.3593    8.3992   -1.9770 C   0  0  0  0  0
    2.7583    7.3039   -2.9376 C   0  0  0  0  0
    1.5683    7.1201   -2.0365 C   0  0  0  0  0
    1.6979    6.4091   -0.7198 C   0  0  0  0  0
    2.1282    7.5166    0.2747 C   0  0  0  0  0
    0.9505    8.1518    0.8213 O   0  0  0  0  0
    0.4383    5.8691   -0.3257 O   0  0  0  0  0
    0.4069    2.4897    1.9866 H   0  0  0  0  0
    0.4777    0.9784    1.0625 H   0  0  0  0  0
    0.4890    2.5408    0.2185 H   0  0  0  0  0
    2.6894    1.5315    2.1014 H   0  0  0  0  0
    2.6729    3.0924    1.2793 H   0  0  0  0  0
    2.6538    1.8886   -0.9466 H   0  0  0  0  0
    2.6925    0.3441   -0.0980 H   0  0  0  0  0
    4.9369    0.8963   -0.8727 H   0  0  0  0  0
    4.9078    0.8999    0.8873 H   0  0  0  0  0
    8.8705    8.3032   -0.2070 H   0  0  0  0  0
    9.2868    6.1020    1.3960 H   0  0  0  0  0
    9.8297    5.1463   -1.2167 H   0  0  0  0  0
   10.6150    4.5449    0.2435 H   0  0  0  0  0
   12.6011    5.4378   -0.3575 H   0  0  0  0  0
   11.9103    5.9665   -1.8942 H   0  0  0  0  0
   12.8440    7.7824   -0.0733 H   0  0  0  0  0
   11.4198    8.1297   -1.0660 H   0  0  0  0  0
   11.4697    6.9789    1.7631 H   0  0  0  0  0
   10.6167    8.4353    1.2182 H   0  0  0  0  0
    4.8367   10.5762   -0.8000 H   0  0  0  0  0
    2.6457    9.5621   -0.2100 H   0  0  0  0  0
    1.9043    9.3004   -2.3674 H   0  0  0  0  0
    2.5692    7.4652   -3.9944 H   0  0  0  0  0
    3.6492    6.7156   -2.7517 H   0  0  0  0  0
    0.5709    7.1379   -2.4518 H   0  0  0  0  0
    2.4223    5.5947   -0.8029 H   0  0  0  0  0
    2.6787    7.1179    1.1311 H   0  0  0  0  0
    0.2072    7.5505    0.6009 H   0  0  0  0  0
    0.6357    5.1590    0.3126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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 21  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
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 25 54  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3125715

>  <PubChem CID>
76332686

>  <Formula>
C22H29N5O2

>  <Molecular Weight>
395.507000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC3CCCC3)N=CN2C4C5CC5C(C4O)O

>  <Isomeric SMILES>
CCCCC#CC1=NC2=C(C(=N1)NC3CCCC3)N=CN2[C@@H]4[C@H]5C[C@H]5[C@H]([C@H]4O)O

>  <InChI Std. ID>
InChI=1S/C22H29N5O2/c1-2-3-4-5-10-16-25-21(24-13-8-6-7-9-13)17-22(26-16)27(12-23-17)18-14-11-15(14)19(28)20(18)29/h12-15,18-20,28-29H,2-4,6-9,11H2,1H3,(H,24,25,26)/t14-,15+,18+,19+,20-/m0/s1

>  <InChI Key>
AFXYKJQZGOIMFM-VNEALKQTSA-N

