
 CHEMBL366216

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.7090    0.3987    2.5223 C   0  0  0  0  0
    2.8689    0.3230    1.6357 N   0  0  0  0  0
    2.7989   -0.7086    0.6023 C   0  0  0  0  0
    3.5610    1.5099    1.3644 C   0  0  0  0  0
    4.2648    1.7098    0.1706 C   0  0  0  0  0
    4.9902    2.8833   -0.0798 C   0  0  0  0  0
    5.0577    3.9206    0.8469 C   0  0  0  0  0
    4.3710    3.7371    2.0463 C   0  0  0  0  0
    3.6420    2.5584    2.2965 C   0  0  0  0  0
    5.8521    5.0572    0.6613 N   0  0  0  0  0
    6.9102    5.3007   -0.2185 C   0  0  0  0  0
    7.2386    6.5830   -0.3973 N   0  0  0  0  0
    8.2569    6.7666   -1.2522 C   0  0  0  0  0
    8.9235    5.7357   -1.8862 C   0  0  0  0  0
    8.5639    4.4273   -1.6504 C   0  0  0  0  0
    7.5408    4.2540   -0.7937 N   0  0  0  0  0
    9.2190    3.3465   -2.2309 N   0  0  0  0  0
    8.7126    2.0054   -1.9139 C   0  0  0  0  0
    7.5148    1.6281   -2.7987 C   0  0  0  0  0
    7.8944    1.2906   -4.2384 C   0  0  0  0  0
    8.9949    0.2400   -4.3001 C   0  0  0  0  0
   10.2188    0.6760   -3.5042 C   0  0  0  0  0
    9.8590    0.9907   -2.0539 C   0  0  0  0  0
    9.8934    6.3502   -2.6256 N   0  0  0  0  0
    9.7680    7.6983   -2.4338 C   0  0  0  0  0
    8.7824    7.9818   -1.6105 N   0  0  0  0  0
    1.9932    0.6976    3.5361 H   0  0  0  0  0
    1.2281   -0.5813    2.6240 H   0  0  0  0  0
    0.9599    1.0954    2.1294 H   0  0  0  0  0
    2.3061   -1.6110    0.9815 H   0  0  0  0  0
    3.7999   -1.0243    0.2867 H   0  0  0  0  0
    2.2312   -0.3595   -0.2676 H   0  0  0  0  0
    4.2737    0.9605   -0.6139 H   0  0  0  0  0
    5.4925    2.9710   -1.0364 H   0  0  0  0  0
    4.4183    4.4946    2.8243 H   0  0  0  0  0
    3.1665    2.4740    3.2686 H   0  0  0  0  0
    5.5583    5.9107    1.1112 H   0  0  0  0  0
    9.4853    3.4980   -3.1942 H   0  0  0  0  0
    8.4020    1.9681   -0.8613 H   0  0  0  0  0
    6.7708    2.4309   -2.8165 H   0  0  0  0  0
    7.0208    0.7527   -2.3564 H   0  0  0  0  0
    7.0087    0.9247   -4.7706 H   0  0  0  0  0
    8.2220    2.1992   -4.7572 H   0  0  0  0  0
    8.6177   -0.7103   -3.9021 H   0  0  0  0  0
    9.2759    0.0603   -5.3435 H   0  0  0  0  0
   10.9735   -0.1184   -3.5286 H   0  0  0  0  0
   10.6704    1.5567   -3.9760 H   0  0  0  0  0
    9.5599    0.0565   -1.5607 H   0  0  0  0  0
   10.7517    1.3507   -1.5280 H   0  0  0  0  0
   10.5947    5.8881   -3.1876 H   0  0  0  0  0
   10.4213    8.4177   -2.9099 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  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 26  1  0  0  0
 13 14  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366216

>  <PubChem CID>
11302588

>  <Formula>
C19H25N7

>  <Molecular Weight>
351.458000

>  <IUPAC Name>
6-N-cyclohexyl-2-N-[4-(dimethylamino)phenyl]-7H-purine-2,6-diamine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)NC2=NC3=C(C(=N2)NC4CCCCC4)NC=N3

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)NC2=NC3=C(C(=N2)NC4CCCCC4)NC=N3

>  <InChI Std. ID>
InChI=1S/C19H25N7/c1-26(2)15-10-8-14(9-11-15)23-19-24-17-16(20-12-21-17)18(25-19)22-13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H3,20,21,22,23,24,25)

>  <InChI Key>
ADHPIOBOQMGIPQ-UHFFFAOYSA-N

