
 CHEMBL2089340

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.1128    0.1313    0.8524 C   0  0  0  0  0
    2.6301    0.2021    0.8103 C   0  0  0  0  0
    3.0437    1.4733    0.2403 N   0  0  0  0  0
    4.4272    1.6541    0.1375 C   0  0  0  0  0
    5.2550    0.5856   -0.0065 N   0  0  0  0  0
    6.5745    0.8089   -0.1300 C   0  0  0  0  0
    7.2321    1.9817   -0.1312 N   0  0  0  0  0
    6.3884    3.0084    0.0331 C   0  0  0  0  0
    5.0125    2.9390    0.1767 C   0  0  0  0  0
    4.4811    4.2007    0.3482 N   0  0  0  0  0
    5.5168    5.0135    0.2999 C   0  0  0  0  0
    6.6971    4.3383    0.1061 N   0  0  0  0  0
    8.0006    4.9663   -0.0198 C   0  0  0  0  0
    8.7065    5.1491    1.3140 C   0  0  0  0  0
    8.8562    4.0745    2.3640 C   0  0  0  0  0
    9.9278    4.2680    1.3271 C   0  0  0  0  0
    9.9454    3.4522    0.0663 C   0  0  0  0  0
    9.0410    4.2418   -0.9122 C   0  0  0  0  0
    9.8352    5.2336   -1.6007 O   0  0  0  0  0
   11.2695    3.3729   -0.4548 O   0  0  0  0  0
    7.4139   -0.3396   -0.2058 C   0  0  0  0  0
    8.1685   -1.2722   -0.2374 C   0  0  0  0  0
    9.0998   -2.3627   -0.2485 C   0  0  0  0  0
   10.4592   -2.0756   -0.4156 C   0  0  0  0  0
   11.4034   -3.1054   -0.4227 C   0  0  0  0  0
   10.9931   -4.4271   -0.2615 C   0  0  0  0  0
    9.6394   -4.7211   -0.0931 C   0  0  0  0  0
    8.6912   -3.6923   -0.0854 C   0  0  0  0  0
    7.0315   -4.1241    0.1346 Cl  0  0  0  0  0
    0.7891   -0.8271    1.2703 H   0  0  0  0  0
    0.6877    0.2282   -0.1522 H   0  0  0  0  0
    0.6980    0.9331    1.4720 H   0  0  0  0  0
    2.9980   -0.6351    0.2050 H   0  0  0  0  0
    3.0252    0.0924    1.8273 H   0  0  0  0  0
    2.6096    2.3066    0.6330 H   0  0  0  0  0
    5.4723    6.0917    0.3968 H   0  0  0  0  0
    7.8103    5.9610   -0.4458 H   0  0  0  0  0
    8.8272    6.1864    1.5997 H   0  0  0  0  0
    9.0782    4.3878    3.3793 H   0  0  0  0  0
    8.2395    3.1846    2.3189 H   0  0  0  0  0
   10.8800    4.6946    1.6087 H   0  0  0  0  0
    9.5871    2.4407    0.2713 H   0  0  0  0  0
    8.6113    3.6071   -1.6917 H   0  0  0  0  0
   10.7680    4.9694   -1.4518 H   0  0  0  0  0
   11.2694    2.6268   -1.0821 H   0  0  0  0  0
   10.7941   -1.0481   -0.5381 H   0  0  0  0  0
   12.4586   -2.8750   -0.5516 H   0  0  0  0  0
   11.7271   -5.2297   -0.2656 H   0  0  0  0  0
    9.3271   -5.7552    0.0343 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
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 18  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 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2089340

>  <PubChem CID>
70689194

>  <Formula>
C21H20ClN5O2

>  <Molecular Weight>
409.874000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(ethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=CN2C3C4CC4C(C3O)O)C#CC5=CC=CC=C5Cl

>  <Isomeric SMILES>
CCNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@H]4[C@H]([C@H]3O)O)C#CC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C21H20ClN5O2/c1-2-23-20-16-21(26-15(25-20)8-7-11-5-3-4-6-14(11)22)27(10-24-16)17-12-9-13(12)18(28)19(17)29/h3-6,10,12-13,17-19,28-29H,2,9H2,1H3,(H,23,25,26)/t12-,13+,17+,18+,19-/m0/s1

>  <InChI Key>
LJBWDPHNRHYITG-KFNRRLBXSA-N

