
 CHEMBL2064645

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2254   -0.0163    0.0404 C   0  0  0  0  0
    2.5781    0.1762   -0.4381 N   0  0  0  0  0
    3.1388    1.4429   -0.2726 C   0  0  0  0  0
    4.4904    1.4777   -0.1460 N   0  0  0  0  0
    5.0963    2.6750   -0.0104 C   0  0  0  0  0
    4.5410    3.9029    0.0487 N   0  0  0  0  0
    3.2053    3.8206   -0.0767 C   0  0  0  0  0
    2.4438    2.6731   -0.2456 C   0  0  0  0  0
    1.1067    3.0011   -0.3535 N   0  0  0  0  0
    1.0656    4.3145   -0.2888 C   0  0  0  0  0
    2.3035    4.8544   -0.0734 N   0  0  0  0  0
    2.6535    6.2520    0.0903 C   0  0  0  0  0
    1.6445    7.1102    0.8369 C   0  0  0  0  0
    2.0429    8.2836    1.6893 C   0  0  0  0  0
    1.6991    8.5106    0.2305 C   0  0  0  0  0
    2.8180    8.4850   -0.8029 C   0  0  0  0  0
    2.8663    7.0061   -1.2421 C   0  0  0  0  0
    1.8234    6.7772   -2.2074 O   0  0  0  0  0
    2.5654    9.3567   -1.8939 O   0  0  0  0  0
    0.3885    9.1089   -0.1474 C   0  0  0  0  0
   -0.4158    8.4333   -0.7745 O   0  0  0  0  0
    0.2291   10.4096    0.2487 N   0  0  0  0  0
   -0.9330   11.1680   -0.1314 C   0  0  0  0  0
    6.5212    2.6368    0.0248 C   0  0  0  0  0
    7.7242    2.5945    0.0052 C   0  0  0  0  0
    9.1505    2.5409   -0.0704 C   0  0  0  0  0
    9.8903    3.7247   -0.1288 C   0  0  0  0  0
   11.2766    3.6609   -0.2343 C   0  0  0  0  0
   11.9266    2.4328   -0.2804 C   0  0  0  0  0
   11.1981    1.2493   -0.2186 C   0  0  0  0  0
    9.8051    1.3032   -0.1128 C   0  0  0  0  0
   13.2612    2.3790   -0.3879 F   0  0  0  0  0
   11.9817    4.7989   -0.2963 F   0  0  0  0  0
    0.9720   -1.0794   -0.0231 H   0  0  0  0  0
    0.4991    0.5210   -0.5768 H   0  0  0  0  0
    1.1197    0.2877    1.0875 H   0  0  0  0  0
    3.2563   -0.5164   -0.1367 H   0  0  0  0  0
    0.1669    4.9102   -0.3918 H   0  0  0  0  0
    3.5857    6.2784    0.6710 H   0  0  0  0  0
    0.6777    6.6595    1.0186 H   0  0  0  0  0
    1.3329    8.6183    2.4408 H   0  0  0  0  0
    3.0750    8.3753    2.0076 H   0  0  0  0  0
    3.7628    8.7847   -0.3357 H   0  0  0  0  0
    3.8143    6.7509   -1.7253 H   0  0  0  0  0
    0.9597    7.0484   -1.8304 H   0  0  0  0  0
    2.1803    8.8073   -2.6077 H   0  0  0  0  0
    1.0538   10.9106    0.5534 H   0  0  0  0  0
   -1.8366   10.6192    0.1473 H   0  0  0  0  0
   -0.9215   11.3258   -1.2130 H   0  0  0  0  0
   -0.9055   12.1299    0.3862 H   0  0  0  0  0
    9.4036    4.6951   -0.1014 H   0  0  0  0  0
   11.7164    0.2959   -0.2577 H   0  0  0  0  0
    9.2352    0.3771   -0.0719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  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 38  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  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 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
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 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 23 50  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 51  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
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 30 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064645

>  <PubChem CID>
57523687

>  <Formula>
C22H20F2N6O3

>  <Molecular Weight>
454.438000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC(=C(C=C5)F)F

>  <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(=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C22H20F2N6O3/c1-25-19-15-20(29-14(28-19)6-4-10-3-5-12(23)13(24)7-10)30(9-27-15)16-11-8-22(11,21(33)26-2)18(32)17(16)31/h3,5,7,9,11,16-18,31-32H,8H2,1-2H3,(H,26,33)(H,25,28,29)/t11-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
COVMIZBBIXKPJU-FJHPWZMNSA-N

