
 CHEMBL3407788

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.1787   -0.8982   -1.2348 C   0  0  0  0  0
    2.4686    0.1410   -0.5214 N   0  0  0  0  0
    3.1819    1.3332   -0.3514 C   0  0  0  0  0
    4.5357    1.3297   -0.2454 N   0  0  0  0  0
    5.1691    2.5074   -0.0694 C   0  0  0  0  0
    4.6440    3.7492    0.0223 N   0  0  0  0  0
    3.3069    3.7022   -0.0992 C   0  0  0  0  0
    2.5220    2.5779   -0.2898 C   0  0  0  0  0
    1.1928    2.9266   -0.4117 N   0  0  0  0  0
    1.1779    4.2400   -0.3146 C   0  0  0  0  0
    2.4259    4.7536   -0.0812 N   0  0  0  0  0
    2.8154    6.1427    0.0803 C   0  0  0  0  0
    1.7849    7.0631    0.7169 C   0  0  0  0  0
    2.1360    8.2817    1.5292 C   0  0  0  0  0
    1.9172    8.4273    0.0397 C   0  0  0  0  0
    3.1254    8.3320   -0.8833 C   0  0  0  0  0
    3.1640    6.8368   -1.2583 C   0  0  0  0  0
    2.2004    6.5971   -2.3015 O   0  0  0  0  0
    3.0004    9.1684   -2.0229 O   0  0  0  0  0
    0.6464    8.9693   -0.5164 C   0  0  0  0  0
   -0.0485    8.2433   -1.2150 O   0  0  0  0  0
    0.3967   10.2793   -0.2077 N   0  0  0  0  0
   -0.7049   10.9778   -0.8167 C   0  0  0  0  0
    6.5961    2.4412   -0.0415 C   0  0  0  0  0
    7.7861    2.4269   -0.0593 C   0  0  0  0  0
    9.2298    2.4096   -0.0810 C   0  0  0  0  0
    9.7753    1.0300    0.3192 C   0  0  0  0  0
    9.5596   -0.0333   -0.7595 C   0  0  0  0  0
   10.1141    0.4112   -2.1091 C   0  0  0  0  0
    9.5549    1.7654   -2.5338 C   0  0  0  0  0
    9.7703    2.8301   -1.4564 C   0  0  0  0  0
    2.5174   -1.7604   -1.3658 H   0  0  0  0  0
    4.0565   -1.2419   -0.6771 H   0  0  0  0  0
    3.4891   -0.5611   -2.2299 H   0  0  0  0  0
    1.5318    0.3487   -0.8639 H   0  0  0  0  0
    0.2915    4.8547   -0.4136 H   0  0  0  0  0
    3.6977    6.1494    0.7348 H   0  0  0  0  0
    0.7995    6.6416    0.8639 H   0  0  0  0  0
    1.3763    8.6755    2.1985 H   0  0  0  0  0
    3.1407    8.3733    1.9268 H   0  0  0  0  0
    4.0340    8.6221   -0.3432 H   0  0  0  0  0
    4.1405    6.5357   -1.6491 H   0  0  0  0  0
    1.3140    6.9004   -2.0089 H   0  0  0  0  0
    2.6496    8.6052   -2.7435 H   0  0  0  0  0
    1.1548   10.8214    0.1867 H   0  0  0  0  0
   -1.6324   10.4282   -0.6349 H   0  0  0  0  0
   -0.5322   11.0499   -1.8942 H   0  0  0  0  0
   -0.7700   11.9776   -0.3816 H   0  0  0  0  0
    9.5880    3.1388    0.6573 H   0  0  0  0  0
    9.3185    0.6921    1.2579 H   0  0  0  0  0
   10.8529    1.1189    0.5097 H   0  0  0  0  0
   10.0453   -0.9672   -0.4539 H   0  0  0  0  0
    8.4896   -0.2530   -0.8574 H   0  0  0  0  0
   11.2078    0.4719   -2.0505 H   0  0  0  0  0
    9.8773   -0.3405   -2.8706 H   0  0  0  0  0
   10.0374    2.0849   -3.4646 H   0  0  0  0  0
    8.4846    1.6675   -2.7521 H   0  0  0  0  0
   10.8476    3.0226   -1.3678 H   0  0  0  0  0
    9.3098    3.7719   -1.7803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  3  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407788

>  <PubChem CID>
118730355

>  <Formula>
C22H28N6O3

>  <Molecular Weight>
424.505000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-(2-cyclohexylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5CCCCC5

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)C#CC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C22H28N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h11-13,16-18,29-30H,3-7,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
CQKWAMOXAPOFOU-QKWCYAJMSA-N

