
 CHEMBL52432

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.0361   -0.2621    0.0284 C   0  0  0  0  0
    2.4746   -0.1939   -0.0051 N   0  0  0  0  0
    3.2314    0.9444   -0.0303 C   0  0  0  0  0
    4.5251    0.6690   -0.0604 N   0  0  0  0  0
    4.5868   -0.7109   -0.0637 C   0  0  0  0  0
    3.3225   -1.2614   -0.0177 C   0  0  0  0  0
    3.0004   -2.5707    0.0090 N   0  0  0  0  0
    4.1174   -3.3244   -0.0116 C   0  0  0  0  0
    5.4087   -2.9351   -0.0469 N   0  0  0  0  0
    5.6725   -1.6086   -0.0913 C   0  0  0  0  0
    6.9938   -1.1998   -0.1427 N   0  0  0  0  0
    3.9062   -4.7366    0.0169 C   0  0  0  0  0
    3.7646   -5.9183    0.0272 C   0  0  0  0  0
    3.5928   -7.3520    0.0397 C   0  0  0  0  0
    3.2103   -7.4921   -1.5015 C   0  0  0  0  0
    3.4276   -8.8620   -2.0873 C   0  0  0  0  0
    2.6122   -9.8703   -1.3047 C   0  0  0  0  0
    2.7620   -9.7128    0.2276 C   0  0  0  0  0
    2.6228   -8.2449    0.7680 C   0  0  0  0  0
    4.9087   -7.9071    0.1976 O   0  0  0  0  0
    0.6218    0.7482    0.0518 H   0  0  0  0  0
    0.7348   -0.8066    0.9268 H   0  0  0  0  0
    0.6931   -0.7830   -0.8689 H   0  0  0  0  0
    2.8054    1.9370   -0.0257 H   0  0  0  0  0
    7.6313   -1.9091    0.2032 H   0  0  0  0  0
    7.1373   -0.2453    0.1678 H   0  0  0  0  0
    3.8070   -6.7976   -2.1293 H   0  0  0  0  0
    2.1639   -7.1840   -1.6434 H   0  0  0  0  0
    3.1060   -8.8620   -3.1434 H   0  0  0  0  0
    4.4847   -9.1099   -2.0872 H   0  0  0  0  0
    1.5640   -9.7715   -1.5787 H   0  0  0  0  0
    2.9250  -10.8840   -1.6090 H   0  0  0  0  0
    2.0173  -10.3543    0.7132 H   0  0  0  0  0
    3.7381  -10.1062    0.5024 H   0  0  0  0  0
    1.5883   -7.9029    0.6555 H   0  0  0  0  0
    2.8511   -8.2708    1.8447 H   0  0  0  0  0
    5.2609   -7.5564    1.0276 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  3  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52432

>  <PubChem CID>
10754589

>  <Formula>
C14H17N5O

>  <Molecular Weight>
271.324000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=NC2=C1N=C(N=C2N)C#CC3(CCCCC3)O

>  <Isomeric SMILES>
CN1C=NC2=C1N=C(N=C2N)C#CC3(CCCCC3)O

>  <InChI Std. ID>
InChI=1S/C14H17N5O/c1-19-9-16-11-12(15)17-10(18-13(11)19)5-8-14(20)6-3-2-4-7-14/h9,20H,2-4,6-7H2,1H3,(H2,15,17,18)

>  <InChI Key>
KWXSUKIAQGKUHD-UHFFFAOYSA-N

