
 CHEMBL51107

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4762   -0.2008   -0.4117 C   0  0  0  0  0
    1.8877   -0.2151   -0.1173 N   0  0  0  0  0
    2.6446   -1.3490    0.0115 C   0  0  0  0  0
    3.9359   -0.8970    0.2096 C   0  0  0  0  0
    4.9332   -1.8742    0.3686 C   0  0  0  0  0
    4.5831   -3.1758    0.2881 N   0  0  0  0  0
    3.2810   -3.4680    0.0850 C   0  0  0  0  0
    2.2358   -2.6271   -0.0603 N   0  0  0  0  0
    2.9776   -4.8570   -0.0356 C   0  0  0  0  0
    2.7420   -6.0296   -0.1618 C   0  0  0  0  0
    2.4807   -7.4676   -0.3375 C   0  0  0  0  0
    1.8713   -7.7317   -1.7230 C   0  0  0  0  0
    1.4884   -9.1994   -1.9200 C   0  0  0  0  0
    0.5700   -9.6944   -0.8077 C   0  0  0  0  0
    1.1775   -9.4573    0.5712 C   0  0  0  0  0
    1.5585   -7.9896    0.7755 C   0  0  0  0  0
    3.7264   -8.1631   -0.2630 O   0  0  0  0  0
    6.2722   -1.5652    0.5754 N   0  0  0  0  0
    3.9791    0.4783    0.1842 N   0  0  0  0  0
    2.7280    0.8773    0.0099 C   0  0  0  0  0
    2.3221    2.2802   -0.0941 C   0  0  0  0  0
    3.0208    3.1293   -0.9628 C   0  0  0  0  0
    2.6553    4.4694   -1.0777 C   0  0  0  0  0
    1.6017    4.9823   -0.3240 C   0  0  0  0  0
    0.9143    4.1504    0.5592 C   0  0  0  0  0
    1.2762    2.8058    0.6774 C   0  0  0  0  0
    3.5099    5.4987   -2.1599 Cl  0  0  0  0  0
    0.1779   -1.1593   -0.8441 H   0  0  0  0  0
    0.2642    0.5907   -1.1345 H   0  0  0  0  0
   -0.0669   -0.0309    0.5210 H   0  0  0  0  0
    2.5849   -7.4542   -2.5099 H   0  0  0  0  0
    0.9788   -7.1083   -1.8681 H   0  0  0  0  0
    0.9909   -9.3210   -2.8890 H   0  0  0  0  0
    2.3940   -9.8175   -1.9499 H   0  0  0  0  0
   -0.3951   -9.1773   -0.8747 H   0  0  0  0  0
    0.3694  -10.7631   -0.9437 H   0  0  0  0  0
    0.4628   -9.7612    1.3445 H   0  0  0  0  0
    2.0647  -10.0904    0.6942 H   0  0  0  0  0
    0.6420   -7.3863    0.8205 H   0  0  0  0  0
    2.0502   -7.8947    1.7524 H   0  0  0  0  0
    4.1804   -7.8501    0.5382 H   0  0  0  0  0
    6.8845   -2.3197    0.2937 H   0  0  0  0  0
    6.5189   -0.6265    0.2811 H   0  0  0  0  0
    3.8521    2.7403   -1.5473 H   0  0  0  0  0
    1.3206    6.0286   -0.4119 H   0  0  0  0  0
    0.1045    4.5522    1.1637 H   0  0  0  0  0
    0.7486    2.1818    1.3952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  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 44  1  0  0  0
 23 24  2  0  0  0
 23 27  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>
CHEMBL51107

>  <PubChem CID>
10762430

>  <Formula>
C20H20ClN5O

>  <Molecular Weight>
381.864000

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

>  <XlogP>
3.1

>  <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)Cl

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

>  <InChI Std. ID>
InChI=1S/C20H20ClN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)

>  <InChI Key>
NWEDFHMSKUGASR-UHFFFAOYSA-N

