
 CHEMBL48681

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4623   -0.2107   -0.4088 C   0  0  0  0  0
    1.8754   -0.2195   -0.1218 N   0  0  0  0  0
    2.6370   -1.3504    0.0044 C   0  0  0  0  0
    3.9275   -0.8936    0.1963 C   0  0  0  0  0
    4.9289   -1.8671    0.3526 C   0  0  0  0  0
    4.5830   -3.1701    0.2751 N   0  0  0  0  0
    3.2812   -3.4672    0.0780 C   0  0  0  0  0
    2.2325   -2.6300   -0.0640 N   0  0  0  0  0
    2.9816   -4.8568   -0.0391 C   0  0  0  0  0
    2.7472   -6.0306   -0.1624 C   0  0  0  0  0
    2.4852   -7.4685   -0.3345 C   0  0  0  0  0
    1.8760   -7.7355   -1.7196 C   0  0  0  0  0
    1.4916   -9.2032   -1.9132 C   0  0  0  0  0
    0.5722   -9.6945   -0.8000 C   0  0  0  0  0
    1.1797   -9.4549    0.5785 C   0  0  0  0  0
    1.5621   -7.9871    0.7795 C   0  0  0  0  0
    3.7303   -8.1646   -0.2580 O   0  0  0  0  0
    6.2675   -1.5533    0.5540 N   0  0  0  0  0
    3.9658    0.4819    0.1683 N   0  0  0  0  0
    2.7122    0.8762    0.0002 C   0  0  0  0  0
    2.2986    2.2774   -0.1028 C   0  0  0  0  0
    2.9873    3.1307   -0.9793 C   0  0  0  0  0
    2.6187    4.4720   -1.1007 C   0  0  0  0  0
    1.5691    4.9635   -0.3354 C   0  0  0  0  0
    0.8866    4.1415    0.5541 C   0  0  0  0  0
    1.2542    2.7987    0.6754 C   0  0  0  0  0
    1.2141    6.2497   -0.4496 F   0  0  0  0  0
    0.1650   -1.1710   -0.8378 H   0  0  0  0  0
    0.2437    0.5787   -1.1319 H   0  0  0  0  0
   -0.0765   -0.0410    0.5265 H   0  0  0  0  0
    2.5902   -7.4606   -2.5069 H   0  0  0  0  0
    0.9842   -7.1114   -1.8666 H   0  0  0  0  0
    0.9943   -9.3266   -2.8821 H   0  0  0  0  0
    2.3965   -9.8224   -1.9412 H   0  0  0  0  0
   -0.3923   -9.1763   -0.8685 H   0  0  0  0  0
    0.3703  -10.7632   -0.9336 H   0  0  0  0  0
    0.4645   -9.7562    1.3523 H   0  0  0  0  0
    2.0662  -10.0886    0.7031 H   0  0  0  0  0
    0.6462   -7.3828    0.8228 H   0  0  0  0  0
    2.0537   -7.8905    1.7563 H   0  0  0  0  0
    4.1834   -7.8512    0.5437 H   0  0  0  0  0
    6.8817   -2.3063    0.2720 H   0  0  0  0  0
    6.5100   -0.6138    0.2591 H   0  0  0  0  0
    3.8184    2.7482   -1.5695 H   0  0  0  0  0
    3.1474    5.1330   -1.7801 H   0  0  0  0  0
    0.0818    4.5541    1.1544 H   0  0  0  0  0
    0.7340    2.1747    1.3977 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 20  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48681

>  <PubChem CID>
11793210

>  <Formula>
C20H20FN5O

>  <Molecular Weight>
365.412000

>  <IUPAC Name>
1-[2-[6-amino-8-(4-fluorophenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H20FN5O/c1-26-18(13-5-7-14(21)8-6-13)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-3-2-4-11-20/h5-8,27H,2-4,10-11H2,1H3,(H2,22,23,24)

>  <InChI Key>
MVAHZZBJHMCLKH-UHFFFAOYSA-N

