
 CHEMBL297949

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0861   -0.6898    0.5897 C   0  0  0  0  0
    1.4940   -0.5096    0.3358 N   0  0  0  0  0
    2.3971   -1.5374    0.2875 C   0  0  0  0  0
    3.6331   -0.9271    0.2086 C   0  0  0  0  0
    4.7564   -1.7720    0.1852 C   0  0  0  0  0
    4.5614   -3.1094    0.1792 N   0  0  0  0  0
    3.2912   -3.5607    0.2396 C   0  0  0  0  0
    2.1438   -2.8555    0.3148 N   0  0  0  0  0
    3.1232   -4.9729    0.1162 C   0  0  0  0  0
    2.9362   -6.1477   -0.0465 C   0  0  0  0  0
    2.6624   -7.5726   -0.3007 C   0  0  0  0  0
    2.0548   -7.7450   -1.7025 C   0  0  0  0  0
    1.6310   -9.1868   -1.9840 C   0  0  0  0  0
    0.6924   -9.7153   -0.9049 C   0  0  0  0  0
    1.3054   -9.5806    0.4851 C   0  0  0  0  0
    1.7258   -8.1393    0.7783 C   0  0  0  0  0
    3.8970   -8.2882   -0.2610 O   0  0  0  0  0
    6.0620   -1.2975    0.1300 N   0  0  0  0  0
    3.4927    0.4406    0.1503 N   0  0  0  0  0
    2.1861    0.6773    0.1625 C   0  0  0  0  0
    1.5990    2.0190    0.0326 C   0  0  0  0  0
    2.2835    3.1162    0.5843 C   0  0  0  0  0
    1.7792    4.4128    0.4603 C   0  0  0  0  0
    0.5721    4.6158   -0.2096 C   0  0  0  0  0
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    0.4117    2.2529   -0.6748 C   0  0  0  0  0
    2.3613    5.5507    0.9475 O   0  0  0  0  0
    3.6949    5.4282    1.4280 C   0  0  0  0  0
   -0.0651   -1.6009    1.1754 H   0  0  0  0  0
   -0.4296   -0.7767   -0.3693 H   0  0  0  0  0
   -0.2942    0.1568    1.1657 H   0  0  0  0  0
    2.7807   -7.4440   -2.4693 H   0  0  0  0  0
    1.1806   -7.0899   -1.8179 H   0  0  0  0  0
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    2.5183   -9.8285   -2.0456 H   0  0  0  0  0
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    2.2189   -8.1171    1.7589 H   0  0  0  0  0
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    6.6978   -1.9860   -0.2517 H   0  0  0  0  0
    6.1286   -0.3508   -0.2276 H   0  0  0  0  0
    3.2171    2.9259    1.1068 H   0  0  0  0  0
    0.1711    5.6223   -0.3033 H   0  0  0  0  0
   -1.0325    3.7172   -1.3272 H   0  0  0  0  0
   -0.1146    1.4442   -1.1733 H   0  0  0  0  0
    4.0533    6.4319    1.6763 H   0  0  0  0  0
    4.3595    5.0189    0.6595 H   0  0  0  0  0
    3.7278    4.8266    2.3419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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
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 11 16  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL297949

>  <PubChem CID>
10667322

>  <Formula>
C21H23N5O2

>  <Molecular Weight>
377.448000

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

>  <XlogP>
2.5

>  <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)OC

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

>  <InChI Std. ID>
InChI=1S/C21H23N5O2/c1-26-19(14-7-6-8-15(13-14)28-2)25-17-18(22)23-16(24-20(17)26)9-12-21(27)10-4-3-5-11-21/h6-8,13,27H,3-5,10-11H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
KXDJNDHBQIPNEE-UHFFFAOYSA-N

