
 CHEMBL50051

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.4854   -0.1965   -0.0413 C   0  0  0  0  0
    1.9263   -0.2261   -0.0268 N   0  0  0  0  0
    2.6929   -1.3609   -0.0454 C   0  0  0  0  0
    4.0011   -0.9101   -0.0191 C   0  0  0  0  0
    5.0097   -1.8889   -0.0287 C   0  0  0  0  0
    4.6501   -3.1900   -0.0523 N   0  0  0  0  0
    3.3326   -3.4806   -0.0921 C   0  0  0  0  0
    2.2787   -2.6388   -0.0840 N   0  0  0  0  0
    3.0137   -4.8696   -0.1667 C   0  0  0  0  0
    2.7600   -6.0417   -0.2529 C   0  0  0  0  0
    2.4705   -7.4797   -0.3804 C   0  0  0  0  0
    1.8645   -7.7797   -1.7601 C   0  0  0  0  0
    1.4525   -9.2453   -1.9084 C   0  0  0  0  0
    0.5171   -9.6823   -0.7859 C   0  0  0  0  0
    1.1207   -9.4093    0.5881 C   0  0  0  0  0
    1.5305   -7.9434    0.7437 C   0  0  0  0  0
    3.7005   -8.1983   -0.2721 O   0  0  0  0  0
    6.3644   -1.5824   -0.0005 N   0  0  0  0  0
    4.0443    0.4655    0.0208 N   0  0  0  0  0
    2.7801    0.8564   -0.0007 C   0  0  0  0  0
    2.3844    2.2355   -0.0047 C   0  0  0  0  0
    3.2050    3.3524   -0.0374 C   0  0  0  0  0
    2.3691    4.4939   -0.0371 C   0  0  0  0  0
    1.0826    4.0171   -0.0017 C   0  0  0  0  0
    1.0791    2.6606    0.0177 O   0  0  0  0  0
    0.0885   -1.2145   -0.0543 H   0  0  0  0  0
    0.1550    0.3295   -0.9404 H   0  0  0  0  0
    0.1371    0.3113    0.8616 H   0  0  0  0  0
    2.5886   -7.5445   -2.5511 H   0  0  0  0  0
    0.9860   -7.1436   -1.9331 H   0  0  0  0  0
    0.9587   -9.3904   -2.8760 H   0  0  0  0  0
    2.3453   -9.8824   -1.9105 H   0  0  0  0  0
   -0.4367   -9.1483   -0.8777 H   0  0  0  0  0
    0.2956  -10.7508   -0.8859 H   0  0  0  0  0
    0.3950   -9.6713    1.3665 H   0  0  0  0  0
    1.9939  -10.0557    0.7394 H   0  0  0  0  0
    0.6263   -7.3204    0.7610 H   0  0  0  0  0
    2.0179   -7.8244    1.7201 H   0  0  0  0  0
    4.1612   -7.8588    0.5142 H   0  0  0  0  0
    6.9248   -2.3527    0.3401 H   0  0  0  0  0
    6.5652   -0.6563    0.3593 H   0  0  0  0  0
    4.2865    3.3283   -0.0634 H   0  0  0  0  0
    2.6686    5.5323   -0.0612 H   0  0  0  0  0
    0.1096    4.4886    0.0117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50051

>  <PubChem CID>
10544916

>  <Formula>
C18H19N5O2

>  <Molecular Weight>
337.383000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CO4

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)

>  <InChI Key>
PGKBTOTUGNMPMG-UHFFFAOYSA-N

