
 CHEMBL2064639

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.1413   -1.0368   -0.7593 C   0  0  0  0  0
    2.4350    0.0984   -0.2106 N   0  0  0  0  0
    3.1620    1.2914   -0.1489 C   0  0  0  0  0
    4.5118    1.2910   -0.0062 N   0  0  0  0  0
    5.1461    2.4793    0.0854 C   0  0  0  0  0
    4.6245    3.7262    0.0707 N   0  0  0  0  0
    3.2939    3.6755   -0.1075 C   0  0  0  0  0
    2.5124    2.5394   -0.2306 C   0  0  0  0  0
    1.1917    2.8738   -0.4265 N   0  0  0  0  0
    1.1752    4.1903   -0.4312 C   0  0  0  0  0
    2.4169    4.7284   -0.2212 N   0  0  0  0  0
    2.8013    6.1279   -0.0949 C   0  0  0  0  0
    1.6794    7.1580   -0.1697 C   0  0  0  0  0
    1.7119    8.4975    0.5164 C   0  0  0  0  0
    2.2243    8.3836   -0.9029 C   0  0  0  0  0
    3.7082    8.1332   -1.1124 C   0  0  0  0  0
    3.8000    6.5955   -1.1878 C   0  0  0  0  0
    3.4360    6.1755   -2.5158 O   0  0  0  0  0
    4.1999    8.7597   -2.2867 O   0  0  0  0  0
    1.3981    8.7977   -2.0736 C   0  0  0  0  0
    1.0619    7.9470   -2.8875 O   0  0  0  0  0
    1.0925   10.1298   -2.1218 N   0  0  0  0  0
    0.3756   10.6905   -3.2379 C   0  0  0  0  0
    6.5694    2.4136    0.1161 C   0  0  0  0  0
    7.7721    2.3775    0.0835 C   0  0  0  0  0
    9.1980    2.3680   -0.0077 C   0  0  0  0  0
    9.8945    3.5793   -0.0823 C   0  0  0  0  0
   11.2857    3.5790   -0.1960 C   0  0  0  0  0
   11.9691    2.3687   -0.2347 C   0  0  0  0  0
   11.2881    1.1581   -0.1604 C   0  0  0  0  0
    9.8958    1.1564   -0.0464 C   0  0  0  0  0
   13.3036    2.3693   -0.3481 F   0  0  0  0  0
    2.4576   -1.8900   -0.8166 H   0  0  0  0  0
    3.9808   -1.3332   -0.1219 H   0  0  0  0  0
    3.5056   -0.8324   -1.7718 H   0  0  0  0  0
    1.5116    0.2773   -0.6026 H   0  0  0  0  0
    0.2783    4.7756   -0.5812 H   0  0  0  0  0
    3.2692    6.2211    0.8950 H   0  0  0  0  0
    0.7112    6.7894   -0.4761 H   0  0  0  0  0
    0.7632    9.0015    0.6786 H   0  0  0  0  0
    2.4199    8.6561    1.3221 H   0  0  0  0  0
    4.2769    8.5160   -0.2571 H   0  0  0  0  0
    4.8225    6.2498   -1.0091 H   0  0  0  0  0
    2.5262    6.4817   -2.7197 H   0  0  0  0  0
    4.2058    8.0708   -2.9835 H   0  0  0  0  0
    1.6088   10.7537   -1.5151 H   0  0  0  0  0
   -0.3790    9.9873   -3.6011 H   0  0  0  0  0
    1.0867   10.9072   -4.0391 H   0  0  0  0  0
   -0.1052   11.6152   -2.9105 H   0  0  0  0  0
    9.3577    4.5248   -0.0587 H   0  0  0  0  0
   11.8375    4.5113   -0.2586 H   0  0  0  0  0
   11.8435    0.2264   -0.1955 H   0  0  0  0  0
    9.3622    0.2101    0.0057 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
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064639

>  <PubChem CID>
57523653

>  <Formula>
C22H21FN6O3

>  <Molecular Weight>
436.447000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C22H21FN6O3/c1-24-19-15-20(28-14(27-19)8-5-11-3-6-12(23)7-4-11)29(10-26-15)16-13-9-22(13,21(32)25-2)18(31)17(16)30/h3-4,6-7,10,13,16-18,30-31H,9H2,1-2H3,(H,25,32)(H,24,27,28)/t13-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
BOPCWLMOUKGQSO-QKWCYAJMSA-N

