
 CHEMBL51394

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4776   -0.1993   -0.4084 C   0  0  0  0  0
    1.8896   -0.2152   -0.1170 N   0  0  0  0  0
    2.6470   -1.3489    0.0087 C   0  0  0  0  0
    3.9383   -0.8964    0.2053 C   0  0  0  0  0
    4.9365   -1.8732    0.3615 C   0  0  0  0  0
    4.5873   -3.1750    0.2796 N   0  0  0  0  0
    3.2849   -3.4675    0.0786 C   0  0  0  0  0
    2.2389   -2.6273   -0.0640 N   0  0  0  0  0
    2.9816   -4.8573   -0.0415 C   0  0  0  0  0
    2.7454   -6.0287   -0.1658 C   0  0  0  0  0
    2.4816   -7.4673   -0.3382 C   0  0  0  0  0
    1.8721   -7.7335   -1.7233 C   0  0  0  0  0
    1.4864   -9.2009   -1.9169 C   0  0  0  0  0
    0.5666   -9.6914   -0.8037 C   0  0  0  0  0
    1.1743   -9.4524    0.5748 C   0  0  0  0  0
    1.5581   -7.9850    0.7758 C   0  0  0  0  0
    3.7260   -8.1649   -0.2616 O   0  0  0  0  0
    6.2757   -1.5632    0.5665 N   0  0  0  0  0
    3.9815    0.4787    0.1808 N   0  0  0  0  0
    2.7295    0.8777    0.0102 C   0  0  0  0  0
    2.3167    2.2791   -0.0920 C   0  0  0  0  0
    2.9970    3.1310   -0.9725 C   0  0  0  0  0
    2.6241    4.4709   -1.0963 C   0  0  0  0  0
    1.5746    4.9745   -0.3306 C   0  0  0  0  0
    0.9044    4.1425    0.5649 C   0  0  0  0  0
    1.2767    2.8012    0.6881 C   0  0  0  0  0
    0.1764   -1.1592   -0.8356 H   0  0  0  0  0
    0.2655    0.5891   -1.1345 H   0  0  0  0  0
   -0.0634   -0.0242    0.5246 H   0  0  0  0  0
    2.5865   -7.4592   -2.5106 H   0  0  0  0  0
    0.9809   -7.1087   -1.8702 H   0  0  0  0  0
    0.9890   -9.3237   -2.8858 H   0  0  0  0  0
    2.3908   -9.8208   -1.9450 H   0  0  0  0  0
   -0.3974   -9.1723   -0.8722 H   0  0  0  0  0
    0.3638  -10.7600   -0.9373 H   0  0  0  0  0
    0.4588   -9.7531    1.3486 H   0  0  0  0  0
    2.0602  -10.0870    0.6994 H   0  0  0  0  0
    0.6427   -7.3798    0.8193 H   0  0  0  0  0
    2.0499   -7.8889    1.7526 H   0  0  0  0  0
    4.1811   -7.8490    0.5379 H   0  0  0  0  0
    6.8882   -2.3154    0.2793 H   0  0  0  0  0
    6.5184   -0.6224    0.2756 H   0  0  0  0  0
    3.8258    2.7493   -1.5660 H   0  0  0  0  0
    3.1583    5.1207   -1.7847 H   0  0  0  0  0
    1.2881    6.0192   -0.4224 H   0  0  0  0  0
    0.0991    4.5418    1.1764 H   0  0  0  0  0
    0.7615    2.1782    1.4147 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
 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 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51394

>  <PubChem CID>
10807613

>  <Formula>
C20H21N5O

>  <Molecular Weight>
347.422000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H21N5O/c1-25-18(14-8-4-2-5-9-14)24-16-17(21)22-15(23-19(16)25)10-13-20(26)11-6-3-7-12-20/h2,4-5,8-9,26H,3,6-7,11-12H2,1H3,(H2,21,22,23)

>  <InChI Key>
CKFJHQMBLWWHAH-UHFFFAOYSA-N

