
 CHEMBL48153

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4917   -0.1950   -0.4267 C   0  0  0  0  0
    1.9018   -0.2125   -0.1259 N   0  0  0  0  0
    2.6561   -1.3479    0.0046 C   0  0  0  0  0
    3.9471   -0.8983    0.2098 C   0  0  0  0  0
    4.9420   -1.8775    0.3723 C   0  0  0  0  0
    4.5899   -3.1784    0.2885 N   0  0  0  0  0
    3.2884   -3.4681    0.0786 C   0  0  0  0  0
    2.2454   -2.6252   -0.0708 N   0  0  0  0  0
    2.9826   -4.8564   -0.0422 C   0  0  0  0  0
    2.7443   -6.0287   -0.1671 C   0  0  0  0  0
    2.4790   -7.4663   -0.3395 C   0  0  0  0  0
    1.8673   -7.7318   -1.7238 C   0  0  0  0  0
    1.4802   -9.1989   -1.9172 C   0  0  0  0  0
    0.5615   -9.6889   -0.8028 C   0  0  0  0  0
    1.1712   -9.4505    0.5749 C   0  0  0  0  0
    1.5565   -7.9835    0.7756 C   0  0  0  0  0
    3.7228   -8.1651   -0.2649 O   0  0  0  0  0
    6.2805   -1.5710    0.5864 N   0  0  0  0  0
    3.9927    0.4769    0.1869 N   0  0  0  0  0
    2.7431    0.8783    0.0079 C   0  0  0  0  0
    2.3387    2.2816   -0.0932 C   0  0  0  0  0
    3.0371    3.1323   -0.9583 C   0  0  0  0  0
    2.6684    4.4684   -1.0651 C   0  0  0  0  0
    1.6184    4.9852   -0.3155 C   0  0  0  0  0
    0.9297    4.1534    0.5649 C   0  0  0  0  0
    1.2918    2.8072    0.6793 C   0  0  0  0  0
    3.3348    5.2714   -1.9048 F   0  0  0  0  0
    0.1936   -1.1520   -0.8627 H   0  0  0  0  0
    0.2844    0.5985   -1.1487 H   0  0  0  0  0
   -0.0555   -0.0262    0.5038 H   0  0  0  0  0
    2.5808   -7.4579   -2.5121 H   0  0  0  0  0
    0.9764   -7.1062   -1.8693 H   0  0  0  0  0
    0.9813   -9.3211   -2.8854 H   0  0  0  0  0
    2.3840   -9.8195   -1.9467 H   0  0  0  0  0
   -0.4022   -9.1691   -0.8699 H   0  0  0  0  0
    0.3578  -10.7573   -0.9363 H   0  0  0  0  0
    0.4565   -9.7507    1.3496 H   0  0  0  0  0
    2.0568  -10.0858    0.6983 H   0  0  0  0  0
    0.6417   -7.3775    0.8203 H   0  0  0  0  0
    2.0496   -7.8879    1.7518 H   0  0  0  0  0
    4.1786   -7.8514    0.5351 H   0  0  0  0  0
    6.8929   -2.3261    0.3062 H   0  0  0  0  0
    6.5298   -0.6321    0.2948 H   0  0  0  0  0
    3.8697    2.7622   -1.5504 H   0  0  0  0  0
    1.3534    6.0332   -0.4144 H   0  0  0  0  0
    0.1200    4.5541    1.1700 H   0  0  0  0  0
    0.7635    2.1815    1.3951 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
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 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
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 18 43  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48153

>  <PubChem CID>
9842054

>  <Formula>
C20H20FN5O

>  <Molecular Weight>
365.412000

>  <IUPAC Name>
1-[2-[6-amino-8-(3-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(=CC=C4)F

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

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

>  <InChI Key>
PSJFQTPTZIHBKW-UHFFFAOYSA-N

