
 CHEMBL52276

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.1947   -0.4415    0.4052 C   0  0  0  0  0
    1.6192   -0.3349    0.2096 N   0  0  0  0  0
    2.4688   -1.4095    0.1966 C   0  0  0  0  0
    3.7370   -0.8642    0.1631 C   0  0  0  0  0
    4.8159   -1.7646    0.1826 C   0  0  0  0  0
    4.5532   -3.0896    0.1760 N   0  0  0  0  0
    3.2603   -3.4763    0.1914 C   0  0  0  0  0
    2.1475   -2.7136    0.2182 N   0  0  0  0  0
    3.0350   -4.8809    0.0826 C   0  0  0  0  0
    2.8353   -6.0570   -0.0660 C   0  0  0  0  0
    2.5854   -7.4882   -0.3036 C   0  0  0  0  0
    1.9859   -7.6898   -1.7048 C   0  0  0  0  0
    1.6027   -9.1457   -1.9721 C   0  0  0  0  0
    0.6759   -9.6890   -0.8899 C   0  0  0  0  0
    1.2767   -9.5186    0.5017 C   0  0  0  0  0
    1.6573   -8.0627    0.7780 C   0  0  0  0  0
    3.8334   -8.1804   -0.2523 O   0  0  0  0  0
    6.1446   -1.3573    0.1743 N   0  0  0  0  0
    3.6707    0.5082    0.0997 N   0  0  0  0  0
    2.3795    0.8146    0.0707 C   0  0  0  0  0
    1.8779    2.1898   -0.0648 C   0  0  0  0  0
    2.6208    3.2401    0.4990 C   0  0  0  0  0
    2.2139    4.5785    0.3679 C   0  0  0  0  0
    1.0363    4.8608   -0.3382 C   0  0  0  0  0
    0.2983    3.8310   -0.9187 C   0  0  0  0  0
    0.7244    2.5063   -0.7940 C   0  0  0  0  0
    3.0274    5.7038    0.9574 C   0  0  0  0  0
    3.4368    6.5973    0.0141 F   0  0  0  0  0
    2.3235    6.4264    1.8730 F   0  0  0  0  0
    4.1568    5.2918    1.5963 F   0  0  0  0  0
   -0.0294   -1.3489    0.9729 H   0  0  0  0  0
   -0.2856   -0.4901   -0.5748 H   0  0  0  0  0
   -0.1623    0.4188    0.9759 H   0  0  0  0  0
    2.7053   -7.3770   -2.4730 H   0  0  0  0  0
    1.0948   -7.0595   -1.8280 H   0  0  0  0  0
    1.1113   -9.2209   -2.9489 H   0  0  0  0  0
    2.5075   -9.7632   -2.0246 H   0  0  0  0  0
   -0.2871   -9.1658   -0.9381 H   0  0  0  0  0
    0.4727  -10.7494   -1.0772 H   0  0  0  0  0
    0.5578   -9.8586    1.2559 H   0  0  0  0  0
    2.1630  -10.1575    0.5985 H   0  0  0  0  0
    0.7405   -7.4620    0.8470 H   0  0  0  0  0
    2.1438   -8.0147    1.7609 H   0  0  0  0  0
    4.2798   -7.9036    0.5663 H   0  0  0  0  0
    6.7608   -2.0776   -0.1797 H   0  0  0  0  0
    6.2749   -0.4148   -0.1766 H   0  0  0  0  0
    3.5412    3.0083    1.0380 H   0  0  0  0  0
    0.7013    5.8911   -0.4529 H   0  0  0  0  0
   -0.6011    4.0614   -1.4857 H   0  0  0  0  0
    0.1529    1.7354   -1.3029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  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 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52276

>  <PubChem CID>
10621771

>  <Formula>
C21H20F3N5O

>  <Molecular Weight>
415.420000

>  <IUPAC Name>
1-[2-[6-amino-9-methyl-8-[3-(trifluoromethyl)phenyl]purin-2-yl]ethynyl]cyclohexan-1-ol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H20F3N5O/c1-29-18(13-6-5-7-14(12-13)21(22,23)24)28-16-17(25)26-15(27-19(16)29)8-11-20(30)9-3-2-4-10-20/h5-7,12,30H,2-4,9-10H2,1H3,(H2,25,26,27)

>  <InChI Key>
FMTIKYIJMCQZIO-UHFFFAOYSA-N

