
 CHEMBL49925

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5345   -0.1557   -0.4267 C   0  0  0  0  0
    1.9422   -0.1831   -0.1145 N   0  0  0  0  0
    2.6856   -1.3254    0.0204 C   0  0  0  0  0
    3.9786   -0.8879    0.2382 C   0  0  0  0  0
    4.9633   -1.8761    0.4075 C   0  0  0  0  0
    4.6005   -3.1734    0.3176 N   0  0  0  0  0
    3.2985   -3.4514    0.0956 C   0  0  0  0  0
    2.2646   -2.5988   -0.0619 N   0  0  0  0  0
    2.9826   -4.8371   -0.0326 C   0  0  0  0  0
    2.7396   -6.0072   -0.1632 C   0  0  0  0  0
    2.4719   -7.4439   -0.3420 C   0  0  0  0  0
    1.8586   -7.7024   -1.7268 C   0  0  0  0  0
    1.4705   -9.1684   -1.9265 C   0  0  0  0  0
    0.5529   -9.6632   -0.8133 C   0  0  0  0  0
    1.1640   -9.4311    0.5649 C   0  0  0  0  0
    1.5501   -7.9651    0.7717 C   0  0  0  0  0
    3.7152   -8.1441   -0.2721 O   0  0  0  0  0
    6.3024   -1.5823    0.6338 N   0  0  0  0  0
    4.0364    0.4869    0.2181 N   0  0  0  0  0
    2.7923    0.9002    0.0275 C   0  0  0  0  0
    2.4062    2.3094   -0.0758 C   0  0  0  0  0
    3.1412    3.1583   -0.9156 C   0  0  0  0  0
    2.8086    4.5088   -1.0359 C   0  0  0  0  0
    1.7410    5.0288   -0.3057 C   0  0  0  0  0
    1.0124    4.1997    0.5528 C   0  0  0  0  0
    1.3481    2.8442    0.6705 C   0  0  0  0  0
   -0.0772    4.7356    1.3137 C   0  0  0  0  0
   -0.9681    5.1593    1.9255 N   0  0  0  0  0
    0.2354   -1.1068   -0.8746 H   0  0  0  0  0
    0.3370    0.6460   -1.1424 H   0  0  0  0  0
   -0.0192    0.0069    0.5011 H   0  0  0  0  0
    2.5713   -7.4253   -2.5146 H   0  0  0  0  0
    0.9678   -7.0757   -1.8684 H   0  0  0  0  0
    0.9706   -9.2861   -2.8947 H   0  0  0  0  0
    2.3741   -9.7893   -1.9598 H   0  0  0  0  0
   -0.4107   -9.1431   -0.8772 H   0  0  0  0  0
    0.3489  -10.7310   -0.9513 H   0  0  0  0  0
    0.4498   -9.7344    1.3390 H   0  0  0  0  0
    2.0494  -10.0673    0.6847 H   0  0  0  0  0
    0.6356   -7.3588    0.8196 H   0  0  0  0  0
    2.0439   -7.8739    1.7478 H   0  0  0  0  0
    4.1690   -7.8397    0.5326 H   0  0  0  0  0
    6.9105   -2.3440    0.3621 H   0  0  0  0  0
    6.5650   -0.6460    0.3466 H   0  0  0  0  0
    3.9856    2.7642   -1.4801 H   0  0  0  0  0
    3.3874    5.1533   -1.6937 H   0  0  0  0  0
    1.4902    6.0838   -0.4028 H   0  0  0  0  0
    0.7949    2.2146    1.3648 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 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 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  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 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 48  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL49925

>  <PubChem CID>
10761800

>  <Formula>
C21H20N6O

>  <Molecular Weight>
372.432000

>  <IUPAC Name>
3-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]-9-methylpurin-8-yl]benzonitrile

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)

>  <InChI Key>
KEDWXTLTOUMRQH-UHFFFAOYSA-N

