
 CHEMBL50839

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.0103   -0.9431    0.4543 C   0  0  0  0  0
    1.3878   -0.6725    0.2276 N   0  0  0  0  0
    2.3551   -1.6394    0.2045 C   0  0  0  0  0
    3.5517   -0.9551    0.1376 C   0  0  0  0  0
    4.7244   -1.7320    0.1398 C   0  0  0  0  0
    4.6098   -3.0802    0.1458 N   0  0  0  0  0
    3.3685   -3.6060    0.1948 C   0  0  0  0  0
    2.1818   -2.9686    0.2437 N   0  0  0  0  0
    3.2706   -5.0228    0.0897 C   0  0  0  0  0
    3.0862   -6.2040   -0.0586 C   0  0  0  0  0
    2.7641   -7.6187   -0.2969 C   0  0  0  0  0
    2.1427   -7.7806   -1.6945 C   0  0  0  0  0
    1.6591   -9.2061   -1.9608 C   0  0  0  0  0
    0.7047   -9.6859   -0.8728 C   0  0  0  0  0
    1.3296   -9.5641    0.5130 C   0  0  0  0  0
    1.8100   -8.1388    0.7910 C   0  0  0  0  0
    3.9715   -8.3782   -0.2548 O   0  0  0  0  0
    5.9998   -1.1811    0.1018 N   0  0  0  0  0
    3.3248    0.4016    0.0651 N   0  0  0  0  0
    2.0060    0.5553    0.0607 C   0  0  0  0  0
    1.3337    1.8544   -0.0749 C   0  0  0  0  0
    1.9284    2.9933    0.4817 C   0  0  0  0  0
    1.3237    4.2462    0.3620 C   0  0  0  0  0
    0.1141    4.3984   -0.3173 C   0  0  0  0  0
   -0.4702    3.2688   -0.8941 C   0  0  0  0  0
    0.1383    2.0130   -0.7878 C   0  0  0  0  0
   -0.5981    5.5506   -0.5053 O   0  0  0  0  0
   -0.0394    6.7490    0.0178 C   0  0  0  0  0
    1.9487    5.2912    0.9234 F   0  0  0  0  0
   -0.1188   -1.8873    0.9951 H   0  0  0  0  0
   -0.5100   -1.0160   -0.5142 H   0  0  0  0  0
   -0.4420   -0.1451    1.0628 H   0  0  0  0  0
    2.8759   -7.5155   -2.4676 H   0  0  0  0  0
    1.2947   -7.0921   -1.8116 H   0  0  0  0  0
    1.1563   -9.2453   -2.9339 H   0  0  0  0  0
    2.5191   -9.8839   -2.0206 H   0  0  0  0  0
   -0.2188   -9.0949   -0.9104 H   0  0  0  0  0
    0.4244  -10.7283   -1.0615 H   0  0  0  0  0
    0.5964   -9.8576    1.2729 H   0  0  0  0  0
    2.1715  -10.2616    0.5983 H   0  0  0  0  0
    0.9350   -7.4796    0.8716 H   0  0  0  0  0
    2.3074   -8.1274    1.7696 H   0  0  0  0  0
    4.4308   -8.1377    0.5680 H   0  0  0  0  0
    6.6860   -1.8325   -0.2571 H   0  0  0  0  0
    6.0202   -0.2330   -0.2574 H   0  0  0  0  0
    2.8748    2.9175    1.0125 H   0  0  0  0  0
   -1.4037    3.3693   -1.4441 H   0  0  0  0  0
   -0.3317    1.1749   -1.2943 H   0  0  0  0  0
   -0.7267    7.5666   -0.2210 H   0  0  0  0  0
    0.9211    6.9756   -0.4561 H   0  0  0  0  0
    0.0495    6.7016    1.1078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL50839

>  <PubChem CID>
10692075

>  <Formula>
C21H22FN5O2

>  <Molecular Weight>
395.438000

>  <IUPAC Name>
1-[2-[6-amino-8-(3-fluoro-4-methoxyphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C21H22FN5O2/c1-27-19(13-6-7-15(29-2)14(22)12-13)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-4-3-5-10-21/h6-7,12,28H,3-5,9-10H2,1-2H3,(H2,23,24,25)

>  <InChI Key>
YLWCPCUSGHFODT-UHFFFAOYSA-N

