
 CHEMBL178846

 59 63  0  0  0  0  0  0  0  0999 V2000
    6.3942   -0.0862   -6.2378 C   0  0  0  0  0
    6.8707    0.0161   -4.8813 N   0  0  0  0  0
    8.0601   -0.5683   -4.5147 C   0  0  0  0  0
    8.8257   -1.1273   -5.2844 O   0  0  0  0  0
    8.3619   -0.5225   -3.0542 C   0  0  0  0  0
    9.7814   -0.1788   -2.6230 C   0  0  0  0  0
    8.6709    0.8042   -2.3780 C   0  0  0  0  0
    7.8941    0.8775   -1.0647 C   0  0  0  0  0
    6.7871   -0.1941   -1.2837 C   0  0  0  0  0
    7.4563   -1.3064   -2.1212 C   0  0  0  0  0
    8.2152   -2.1805   -1.2962 O   0  0  0  0  0
    6.0787   -0.6482   -0.1531 O   0  0  0  0  0
    8.7766    0.8719    0.0904 N   0  0  0  0  0
    9.7061    1.8698    0.3026 C   0  0  0  0  0
   10.2662    1.7930    1.4870 N   0  0  0  0  0
    9.6951    0.6875    2.0792 C   0  0  0  0  0
    8.7960    0.0785    1.2097 C   0  0  0  0  0
    8.0771   -1.0262    1.4641 N   0  0  0  0  0
    8.3276   -1.4968    2.6993 C   0  0  0  0  0
    9.1219   -0.9912    3.6575 N   0  0  0  0  0
    9.8246    0.1314    3.3751 C   0  0  0  0  0
   10.5896    0.6510    4.4258 N   0  0  0  0  0
   10.7301    2.1015    4.4425 C   0  0  0  0  0
   10.8724    2.5881    5.8708 C   0  0  0  0  0
    9.7704    3.1094    6.5756 C   0  0  0  0  0
    9.9432    3.5452    7.8906 C   0  0  0  0  0
   11.1976    3.4618    8.5018 C   0  0  0  0  0
   12.2939    2.9378    7.8184 C   0  0  0  0  0
   12.1269    2.4940    6.5075 C   0  0  0  0  0
   13.4561    2.9151    8.5377 O   0  0  0  0  0
   14.6147    2.4296    7.8714 C   0  0  0  0  0
    8.5825    3.1448    5.8949 O   0  0  0  0  0
    7.4560    3.7022    6.5586 C   0  0  0  0  0
    7.4645   -2.9118    3.1260 Cl  0  0  0  0  0
    6.2388   -1.1405   -6.4838 H   0  0  0  0  0
    7.1350    0.3406   -6.9188 H   0  0  0  0  0
    5.4501    0.4571   -6.3202 H   0  0  0  0  0
    6.2492    0.4023   -4.1865 H   0  0  0  0  0
   10.5058    0.0534   -3.3993 H   0  0  0  0  0
   10.2218   -0.7132   -1.7884 H   0  0  0  0  0
    8.6429    1.7163   -2.9599 H   0  0  0  0  0
    7.3855    1.8502   -1.0044 H   0  0  0  0  0
    6.0331    0.2765   -1.9299 H   0  0  0  0  0
    6.7012   -1.9032   -2.6434 H   0  0  0  0  0
    8.6353   -2.8350   -1.8830 H   0  0  0  0  0
    6.7138   -1.2005    0.3566 H   0  0  0  0  0
    9.9127    2.6356   -0.4349 H   0  0  0  0  0
   10.2135    0.2609    5.2865 H   0  0  0  0  0
    9.8852    2.6162    3.9701 H   0  0  0  0  0
   11.6250    2.3880    3.8755 H   0  0  0  0  0
    9.1254    3.9552    8.4730 H   0  0  0  0  0
   11.3192    3.8075    9.5258 H   0  0  0  0  0
   12.9526    2.0655    5.9471 H   0  0  0  0  0
   15.4561    2.5058    8.5671 H   0  0  0  0  0
   14.8525    3.0410    6.9946 H   0  0  0  0  0
   14.5001    1.3750    7.6006 H   0  0  0  0  0
    6.6118    3.6736    5.8625 H   0  0  0  0  0
    7.6317    4.7498    6.8242 H   0  0  0  0  0
    7.1834    3.1093    7.4374 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 47  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 34  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL178846

>  <PubChem CID>
71456194

>  <Formula>
C22H25ClN6O5

>  <Molecular Weight>
488.929000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=C(C=CC(=C5)OC)OC)Cl

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=C(C=CC(=C5)OC)OC)Cl

>  <InChI Std. ID>
InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1

>  <InChI Key>
ABUUWIZJEMSEFP-KYOARWNFSA-N

