
 CHEMBL22042

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.3064    3.4158    1.6167 C   0  0  0  0  0
    2.7948    3.1060    1.5998 C   0  0  0  0  0
    3.1970    2.3805    0.3124 C   0  0  0  0  0
    4.6128    2.0140    0.2747 N   0  0  0  0  0
    5.5825    2.9828    0.1696 C   0  0  0  0  0
    6.9094    2.6875    0.1145 C   0  0  0  0  0
    7.3976    1.3512    0.1585 C   0  0  0  0  0
    8.5931    1.0701    0.1697 O   0  0  0  0  0
    6.3754    0.3938    0.1959 N   0  0  0  0  0
    4.9975    0.6730    0.3049 C   0  0  0  0  0
    4.1708   -0.2360    0.4191 O   0  0  0  0  0
    6.7754   -1.0101    0.1913 C   0  0  0  0  0
    6.9644   -1.5561    1.6078 C   0  0  0  0  0
    7.3856   -3.0168    1.5852 C   0  0  0  0  0
    7.5398    3.9008    0.0154 N   0  0  0  0  0
    6.5575    4.8751    0.0700 C   0  0  0  0  0
    5.3593    4.3200    0.1278 N   0  0  0  0  0
    6.8073    6.3590    0.0849 C   0  0  0  0  0
    6.3742    6.9524    1.4367 C   0  0  0  0  0
    6.5167    8.4724    1.4616 C   0  0  0  0  0
    5.7651    9.1252    0.3060 C   0  0  0  0  0
    6.2028    8.5532   -1.0387 C   0  0  0  0  0
    6.0583    7.0341   -1.0757 C   0  0  0  0  0
    8.9574    4.1302   -0.1246 C   0  0  0  0  0
    1.0474    3.9875    2.5136 H   0  0  0  0  0
    0.7152    2.4947    1.6178 H   0  0  0  0  0
    1.0179    4.0088    0.7425 H   0  0  0  0  0
    3.0538    2.4953    2.4725 H   0  0  0  0  0
    3.3461    4.0476    1.6997 H   0  0  0  0  0
    2.9917    3.0111   -0.5619 H   0  0  0  0  0
    2.5789    1.4831    0.1988 H   0  0  0  0  0
    7.7079   -1.1202   -0.3750 H   0  0  0  0  0
    6.0174   -1.6000   -0.3376 H   0  0  0  0  0
    6.0328   -1.4580    2.1770 H   0  0  0  0  0
    7.7222   -0.9683    2.1390 H   0  0  0  0  0
    6.6314   -3.6350    1.0875 H   0  0  0  0  0
    7.5120   -3.3915    2.6058 H   0  0  0  0  0
    8.3361   -3.1429    1.0569 H   0  0  0  0  0
    7.8766    6.5654   -0.0403 H   0  0  0  0  0
    6.9746    6.5181    2.2462 H   0  0  0  0  0
    5.3296    6.6891    1.6506 H   0  0  0  0  0
    6.1386    8.8619    2.4136 H   0  0  0  0  0
    7.5788    8.7409    1.4056 H   0  0  0  0  0
    4.6872    8.9685    0.4365 H   0  0  0  0  0
    5.9346   10.2075    0.3194 H   0  0  0  0  0
    5.6034    8.9985   -1.8407 H   0  0  0  0  0
    7.2477    8.8257   -1.2304 H   0  0  0  0  0
    4.9905    6.7790   -1.0388 H   0  0  0  0  0
    6.4342    6.6554   -2.0343 H   0  0  0  0  0
    9.1183    4.9013   -0.8824 H   0  0  0  0  0
    9.4618    3.2227   -0.4564 H   0  0  0  0  0
    9.3499    4.4517    0.8429 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  2  0  0  0
 16 18  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 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22042

>  <PubChem CID>
15627840

>  <Formula>
C18H28N4O2

>  <Molecular Weight>
332.448000

>  <IUPAC Name>
8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3CCCCC3)C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3CCCCC3)C

>  <InChI Std. ID>
InChI=1S/C18H28N4O2/c1-4-11-21-16-14(17(23)22(12-5-2)18(21)24)20(3)15(19-16)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3

>  <InChI Key>
AMDFTERSBYGODM-UHFFFAOYSA-N

