
 CHEMBL48683

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.4804   -0.2291   -0.2403 C   0  0  0  0  0
    1.9097   -0.2377   -0.0537 N   0  0  0  0  0
    2.6757   -1.3747   -0.0182 C   0  0  0  0  0
    3.9806   -0.9273    0.0729 C   0  0  0  0  0
    4.9870   -1.9072    0.1161 C   0  0  0  0  0
    4.6270   -3.2077    0.0780 N   0  0  0  0  0
    3.3127   -3.4960   -0.0280 C   0  0  0  0  0
    2.2614   -2.6521   -0.0773 N   0  0  0  0  0
    2.9961   -4.8841   -0.1210 C   0  0  0  0  0
    2.7466   -6.0561   -0.2237 C   0  0  0  0  0
    2.4653   -7.4936   -0.3718 C   0  0  0  0  0
    1.8594   -7.7770   -1.7550 C   0  0  0  0  0
    1.4566   -9.2428   -1.9243 C   0  0  0  0  0
    0.5255   -9.7022   -0.8072 C   0  0  0  0  0
    1.1288   -9.4453    0.5700 C   0  0  0  0  0
    1.5296   -7.9793    0.7464 C   0  0  0  0  0
    3.6998   -8.2063   -0.2757 O   0  0  0  0  0
    6.3391   -1.6015    0.2088 N   0  0  0  0  0
    4.0229    0.4469    0.1045 N   0  0  0  0  0
    2.7616    0.8457    0.0425 C   0  0  0  0  0
    2.4115    2.2421    0.0276 C   0  0  0  0  0
    3.1667    3.2482   -0.5487 C   0  0  0  0  0
    2.5847    4.5390   -0.3886 C   0  0  0  0  0
    1.4124    4.4843    0.3296 C   0  0  0  0  0
    1.0314    2.8887    0.8098 S   0  0  0  0  0
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    0.3108  -10.7706   -0.9225 H   0  0  0  0  0
    0.4057   -9.7231    1.3453 H   0  0  0  0  0
    2.0063  -10.0882    0.7110 H   0  0  0  0  0
    0.6215   -7.3622    0.7736 H   0  0  0  0  0
    2.0173   -7.8713    1.7239 H   0  0  0  0  0
    4.1597   -7.8755    0.5148 H   0  0  0  0  0
    6.8807   -2.3698    0.5829 H   0  0  0  0  0
    6.5210   -0.6737    0.5754 H   0  0  0  0  0
    4.0996    3.0583   -1.0682 H   0  0  0  0  0
    3.0105    5.4580   -0.7728 H   0  0  0  0  0
    0.7670    5.3067    0.6068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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
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M  END

>  <Chemical Name>
CHEMBL48683

>  <PubChem CID>
10570068

>  <Formula>
C18H19N5OS

>  <Molecular Weight>
353.444000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CS4

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C18H19N5OS/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)

>  <InChI Key>
HIXOBFSLDIDLGG-UHFFFAOYSA-N

