
 CHEMBL51829

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.4490   -0.2254   -0.0300 C   0  0  0  0  0
    1.8915   -0.2228   -0.0447 N   0  0  0  0  0
    2.6670   -1.3529   -0.0572 C   0  0  0  0  0
    3.9697   -0.8948   -0.0843 C   0  0  0  0  0
    4.9858   -1.8658   -0.0970 C   0  0  0  0  0
    4.6370   -3.1696   -0.0797 N   0  0  0  0  0
    3.3212   -3.4697   -0.0741 C   0  0  0  0  0
    2.2622   -2.6349   -0.0527 N   0  0  0  0  0
    3.0104   -4.8607   -0.1283 C   0  0  0  0  0
    2.7621   -6.0357   -0.2079 C   0  0  0  0  0
    2.4784   -7.4739   -0.3376 C   0  0  0  0  0
    1.8839   -7.7742   -1.7225 C   0  0  0  0  0
    1.4772   -9.2405   -1.8761 C   0  0  0  0  0
    0.5345   -9.6815   -0.7614 C   0  0  0  0  0
    1.1271   -9.4089    0.6175 C   0  0  0  0  0
    1.5314   -7.9419    0.7785 C   0  0  0  0  0
    3.7099   -8.1888   -0.2208 O   0  0  0  0  0
    6.3389   -1.5486   -0.1142 N   0  0  0  0  0
    4.0021    0.4794   -0.0894 N   0  0  0  0  0
    2.7332    0.8798   -0.0793 C   0  0  0  0  0
    2.3133    2.2903   -0.1214 C   0  0  0  0  0
    3.2369    3.2923   -0.4099 C   0  0  0  0  0
    2.8080    4.6165   -0.4467 C   0  0  0  0  0
    1.4743    4.9041   -0.1887 C   0  0  0  0  0
    0.6224    3.8502    0.0954 C   0  0  0  0  0
    1.0090    2.5547    0.1331 N   0  0  0  0  0
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    0.0844    0.3287   -0.8983 H   0  0  0  0  0
    0.1075    0.2229    0.9062 H   0  0  0  0  0
    2.6134   -7.5358   -2.5076 H   0  0  0  0  0
    1.0050   -7.1403   -1.9015 H   0  0  0  0  0
    0.9911   -9.3855   -2.8476 H   0  0  0  0  0
    2.3718   -9.8752   -1.8724 H   0  0  0  0  0
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    0.3165  -10.7504   -0.8646 H   0  0  0  0  0
    0.3965   -9.6743    1.3901 H   0  0  0  0  0
    2.0011  -10.0529    0.7742 H   0  0  0  0  0
    0.6253   -7.3215    0.7900 H   0  0  0  0  0
    2.0112   -7.8230    1.7587 H   0  0  0  0  0
    4.1643   -7.8469    0.5681 H   0  0  0  0  0
    6.9108   -2.3079    0.2324 H   0  0  0  0  0
    6.5392   -0.6152    0.2262 H   0  0  0  0  0
    4.2757    3.0451   -0.6086 H   0  0  0  0  0
    3.5108    5.4128   -0.6746 H   0  0  0  0  0
    1.1077    5.9244   -0.2079 H   0  0  0  0  0
   -0.4288    4.0262    0.3068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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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 14 34  1  0  0  0
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 22 23  1  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51829

>  <PubChem CID>
10665407

>  <Formula>
C19H20N6O

>  <Molecular Weight>
348.410000

>  <IUPAC Name>
1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC=N4

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H20N6O/c1-25-17(13-7-3-6-12-21-13)24-15-16(20)22-14(23-18(15)25)8-11-19(26)9-4-2-5-10-19/h3,6-7,12,26H,2,4-5,9-10H2,1H3,(H2,20,22,23)

>  <InChI Key>
GKLFVWBVLGOSKV-UHFFFAOYSA-N

