
 CHEMBL2113696

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.1716    4.6394   -1.0904 C   0  0  0  0  0
    4.1168    3.7195   -0.5164 N   0  0  0  0  0
    4.1200    3.4343    0.8318 C   0  0  0  0  0
    3.3689    3.9697    1.6396 O   0  0  0  0  0
    5.2143    2.4367    1.2373 C   0  0  0  0  0
    4.8240    1.6309    2.4614 C   0  0  0  0  0
    5.6728    0.3967    2.3085 C   0  0  0  0  0
    5.6671    0.1833    0.8021 C   0  0  0  0  0
    5.5247    1.4892    0.1999 O   0  0  0  0  0
    6.8657   -0.4627    0.3034 N   0  0  0  0  0
    7.7907    0.0438   -0.5695 C   0  0  0  0  0
    8.7785   -0.8001   -0.7879 N   0  0  0  0  0
    8.4790   -1.9051   -0.0190 C   0  0  0  0  0
    7.2794   -1.7215    0.6497 C   0  0  0  0  0
    6.6676   -2.5845    1.4761 N   0  0  0  0  0
    7.3940   -3.7128    1.5928 C   0  0  0  0  0
    8.5658   -4.0366    1.0140 N   0  0  0  0  0
    9.1494   -3.1297    0.1887 C   0  0  0  0  0
   10.3797   -3.4025   -0.4112 N   0  0  0  0  0
   10.6620   -4.8075   -0.6372 C   0  0  0  0  0
   11.9704   -4.9563   -1.3803 C   0  0  0  0  0
   12.0107   -5.5596   -2.6457 C   0  0  0  0  0
   13.2254   -5.7212   -3.3155 C   0  0  0  0  0
   14.4109   -5.2808   -2.7289 C   0  0  0  0  0
   14.3837   -4.6764   -1.4736 C   0  0  0  0  0
   13.1708   -4.5157   -0.8023 C   0  0  0  0  0
    6.7265   -4.9081    2.6197 Cl  0  0  0  0  0
    3.2296    4.5704   -2.1793 H   0  0  0  0  0
    3.4234    5.6524   -0.7667 H   0  0  0  0  0
    2.1621    4.3914   -0.7520 H   0  0  0  0  0
    4.7117    3.1578   -1.1175 H   0  0  0  0  0
    6.1276    3.0119    1.4320 H   0  0  0  0  0
    3.7617    1.3571    2.4315 H   0  0  0  0  0
    5.0056    2.1659    3.3983 H   0  0  0  0  0
    6.6864    0.5977    2.6776 H   0  0  0  0  0
    5.2805   -0.4622    2.8612 H   0  0  0  0  0
    4.8102   -0.4201    0.4807 H   0  0  0  0  0
    7.7004    1.0283   -1.0126 H   0  0  0  0  0
   10.5475   -2.7881   -1.2054 H   0  0  0  0  0
    9.8526   -5.2697   -1.2167 H   0  0  0  0  0
   10.7453   -5.3530    0.3114 H   0  0  0  0  0
   11.0966   -5.9132   -3.1177 H   0  0  0  0  0
   13.2473   -6.1934   -4.2939 H   0  0  0  0  0
   15.3557   -5.4090   -3.2500 H   0  0  0  0  0
   15.3069   -4.3315   -1.0154 H   0  0  0  0  0
   13.1584   -4.0426    0.1779 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
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 37  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113696

>  <PubChem CID>
11545520

>  <Formula>
C18H19ClN6O2

>  <Molecular Weight>
386.840000

>  <IUPAC Name>
(2S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-N-methyloxolane-2-carboxamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC(=O)C1CCC(O1)N2C=NC3=C2N=C(N=C3NCC4=CC=CC=C4)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H19ClN6O2/c1-20-17(26)12-7-8-13(27-12)25-10-22-14-15(23-18(19)24-16(14)25)21-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,20,26)(H,21,23,24)/t12-,13+/m0/s1

>  <InChI Key>
FIIWZBDATTWLSY-QWHCGFSZSA-N

