
 CHEMBL2064640

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.2157   -0.8394   -0.9710 C   0  0  0  0  0
    2.4661    0.2271   -0.3432 N   0  0  0  0  0
    3.1529    1.4385   -0.2120 C   0  0  0  0  0
    4.5047    1.4660   -0.0949 N   0  0  0  0  0
    5.1163    2.6603    0.0375 C   0  0  0  0  0
    4.5704    3.8950    0.0736 N   0  0  0  0  0
    3.2343    3.8170   -0.0511 C   0  0  0  0  0
    2.4708    2.6719   -0.2030 C   0  0  0  0  0
    1.1367    2.9909   -0.3448 N   0  0  0  0  0
    1.0953    4.3056   -0.2840 C   0  0  0  0  0
    2.3346    4.8508   -0.0743 N   0  0  0  0  0
    2.6928    6.2536    0.0336 C   0  0  0  0  0
    1.6535    7.1526    0.6807 C   0  0  0  0  0
    1.9888    8.4197    1.4211 C   0  0  0  0  0
    1.6756    8.4885   -0.0587 C   0  0  0  0  0
    2.8463    8.4228   -1.0299 C   0  0  0  0  0
    2.9685    6.9173   -1.3385 C   0  0  0  0  0
    2.0020    6.5906   -2.3544 O   0  0  0  0  0
    2.6226    9.1939   -2.2021 O   0  0  0  0  0
    0.3498    8.9947   -0.5264 C   0  0  0  0  0
   -0.5904    8.2202   -0.6480 O   0  0  0  0  0
    0.3222   10.3296   -0.8324 N   0  0  0  0  0
   -0.8457   10.9090   -1.4430 C   0  0  0  0  0
    6.5419    2.6134    0.0659 C   0  0  0  0  0
    7.7394    2.5567    0.0394 C   0  0  0  0  0
    9.1696    2.4854   -0.0443 C   0  0  0  0  0
    9.8934    3.6831   -0.0984 C   0  0  0  0  0
   11.2856    3.6638   -0.2098 C   0  0  0  0  0
   11.9637    2.4477   -0.2673 C   0  0  0  0  0
   11.2510    1.2492   -0.2101 C   0  0  0  0  0
    9.8570    1.2654   -0.0990 C   0  0  0  0  0
    9.0352   -0.2556   -0.0401 Cl  0  0  0  0  0
    2.5683   -1.7142   -1.0879 H   0  0  0  0  0
    4.0698   -1.1448   -0.3570 H   0  0  0  0  0
    3.5688   -0.5500   -1.9669 H   0  0  0  0  0
    1.5338    0.3949   -0.7173 H   0  0  0  0  0
    0.1953    4.8990   -0.3916 H   0  0  0  0  0
    3.5975    6.3078    0.6539 H   0  0  0  0  0
    0.7100    6.6851    0.9288 H   0  0  0  0  0
    1.2487    8.8082    2.1154 H   0  0  0  0  0
    3.0081    8.5763    1.7562 H   0  0  0  0  0
    3.7566    8.7950   -0.5459 H   0  0  0  0  0
    3.9531    6.6602   -1.7406 H   0  0  0  0  0
    1.1008    6.7363   -2.0036 H   0  0  0  0  0
    2.3676    8.5578   -2.9030 H   0  0  0  0  0
    1.2227   10.7557   -1.0270 H   0  0  0  0  0
   -1.7104   10.7518   -0.7925 H   0  0  0  0  0
   -1.0267   10.4269   -2.4079 H   0  0  0  0  0
   -0.6738   11.9780   -1.5858 H   0  0  0  0  0
    9.3754    4.6392   -0.0603 H   0  0  0  0  0
   11.8393    4.5985   -0.2559 H   0  0  0  0  0
   13.0472    2.4318   -0.3583 H   0  0  0  0  0
   11.7869    0.3043   -0.2566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  3  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
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 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064640

>  <PubChem CID>
57523654

>  <Formula>
C22H21ClN6O3

>  <Molecular Weight>
452.899000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=CC=C5Cl

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)C#CC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN6O3/c1-24-19-15-20(28-14(27-19)8-7-11-5-3-4-6-13(11)23)29(10-26-15)16-12-9-22(12,21(32)25-2)18(31)17(16)30/h3-6,10,12,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t12-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
HYTZGNCPPKEQEP-YWNJHDJRSA-N

