
 CHEMBL3976121

 55 60  0  0  0  0  0  0  0  0999 V2000
    2.7019    4.1794   -2.2614 C   0  0  0  0  0
    3.9428    3.9490   -1.5649 N   0  0  0  0  0
    5.0012    3.3115   -2.1592 C   0  0  0  0  0
    5.0135    2.8969   -3.3094 O   0  0  0  0  0
    6.2188    3.1336   -1.3089 C   0  0  0  0  0
    6.1364    3.0087    0.2054 C   0  0  0  0  0
    6.3647    1.7798   -0.6333 C   0  0  0  0  0
    7.7431    1.2052   -0.9220 C   0  0  0  0  0
    8.2109    2.0390   -2.1495 C   0  0  0  0  0
    7.5552    3.4295   -1.9745 C   0  0  0  0  0
    8.3894    4.2406   -1.1429 O   0  0  0  0  0
    9.6156    2.1025   -2.3500 O   0  0  0  0  0
    8.5380    1.1558    0.2919 N   0  0  0  0  0
    9.6609    1.8590    0.6299 C   0  0  0  0  0
   10.0414    1.6334    1.8715 N   0  0  0  0  0
    9.1195    0.7402    2.3635 C   0  0  0  0  0
    8.1950    0.4005    1.3921 C   0  0  0  0  0
    7.1590   -0.4453    1.5228 N   0  0  0  0  0
    7.1198   -0.9467    2.7739 C   0  0  0  0  0
    7.9333   -0.7022    3.8198 N   0  0  0  0  0
    8.9654    0.1581    3.6371 C   0  0  0  0  0
    9.8242    0.4977    4.6718 N   0  0  0  0  0
   10.0445   -0.4300    5.7622 C   0  0  0  0  0
   11.1776   -1.3673    5.4082 C   0  0  0  0  0
   11.0731   -2.8357    5.7534 C   0  0  0  0  0
   11.0519   -2.4073    4.3157 C   0  0  0  0  0
   10.2923    0.4227    6.9926 C   0  0  0  0  0
   11.3886    0.1793    8.0065 C   0  0  0  0  0
   11.4752    1.3652    7.0862 C   0  0  0  0  0
    5.8403   -2.0419    3.0796 Cl  0  0  0  0  0
    1.8800    4.0423   -1.5545 H   0  0  0  0  0
    2.5843    3.4917   -3.1025 H   0  0  0  0  0
    2.7007    5.2096   -2.6256 H   0  0  0  0  0
    4.0368    4.3080   -0.6252 H   0  0  0  0  0
    5.1822    3.0642    0.7177 H   0  0  0  0  0
    6.9485    3.3994    0.8101 H   0  0  0  0  0
    5.5681    1.0513   -0.7217 H   0  0  0  0  0
    7.6547    0.1600   -1.2470 H   0  0  0  0  0
    7.7740    1.5767   -3.0447 H   0  0  0  0  0
    7.4629    3.9386   -2.9397 H   0  0  0  0  0
    7.9346    5.0949   -1.0327 H   0  0  0  0  0
    9.8764    3.0275   -2.1676 H   0  0  0  0  0
   10.1675    2.5384   -0.0389 H   0  0  0  0  0
   10.6519    0.9787    4.3323 H   0  0  0  0  0
    9.1404   -1.0137    5.9763 H   0  0  0  0  0
   12.1493   -0.8928    5.4802 H   0  0  0  0  0
   10.1443   -3.2127    6.1697 H   0  0  0  0  0
   11.9586   -3.3379    6.1240 H   0  0  0  0  0
   11.9298   -2.6063    3.7110 H   0  0  0  0  0
   10.1176   -2.4984    3.7760 H   0  0  0  0  0
    9.3475    0.8055    7.3707 H   0  0  0  0  0
   12.0932   -0.6295    7.8580 H   0  0  0  0  0
   11.1626    0.3701    9.0501 H   0  0  0  0  0
   11.2944    2.3518    7.4984 H   0  0  0  0  0
   12.2223    1.3521    6.3015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  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 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 43  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 30  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3976121

>  <PubChem CID>
134152052

>  <Formula>
C20H25ClN6O3

>  <Molecular Weight>
432.909000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NC(C5CC5)C6CC6)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NC(C5CC5)C6CC6)Cl

>  <InChI Std. ID>
InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11(8-2-3-8)9-4-5-9/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t10-,13-,14+,15+,20+/m1/s1

>  <InChI Key>
PWANAKRSKQRVSS-QKZATRHHSA-N

