
 CHEMBL3407776

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.1245   -0.8521   -0.8728 C   0  0  0  0  0
    2.4283    0.2304   -0.2121 N   0  0  0  0  0
    3.1301    1.4387   -0.1472 C   0  0  0  0  0
    4.4876    1.4562   -0.0791 N   0  0  0  0  0
    5.1111    2.6495    0.0030 C   0  0  0  0  0
    4.5751    3.8867    0.0281 N   0  0  0  0  0
    3.2359    3.8188   -0.0510 C   0  0  0  0  0
    2.4576    2.6781   -0.1457 C   0  0  0  0  0
    1.1216    3.0097   -0.2445 N   0  0  0  0  0
    1.0960    4.3273   -0.2192 C   0  0  0  0  0
    2.3461    4.8621   -0.0644 N   0  0  0  0  0
    2.7319    6.2566    0.0201 C   0  0  0  0  0
    1.7660    7.1882    0.7304 C   0  0  0  0  0
    2.2354    8.3750    1.5258 C   0  0  0  0  0
    1.8755    8.5570    0.0632 C   0  0  0  0  0
    2.9695    8.4320   -0.9900 C   0  0  0  0  0
    2.9531    6.9309   -1.3518 C   0  0  0  0  0
    1.8861    6.6906   -2.2875 O   0  0  0  0  0
    2.7285    9.2529   -2.1222 O   0  0  0  0  0
    0.5945    9.2213   -0.3030 C   0  0  0  0  0
   -0.2667    8.5796   -0.8878 O   0  0  0  0  0
    0.5227   10.5369    0.0698 N   0  0  0  0  0
   -0.6154   11.3524   -0.2610 C   0  0  0  0  0
    6.5352    2.5980    0.0225 C   0  0  0  0  0
    7.7359    2.5602    0.0132 C   0  0  0  0  0
    9.1528    2.5217   -0.0214 C   0  0  0  0  0
   10.0462    3.5671   -0.0458 C   0  0  0  0  0
   11.3116    2.9512   -0.0905 C   0  0  0  0  0
   11.2320    1.6181   -0.0918 N   0  0  0  0  0
    9.9066    1.3827   -0.0490 N   0  0  0  0  0
    2.4700   -1.7285   -0.9147 H   0  0  0  0  0
    4.0267   -1.1447   -0.3251 H   0  0  0  0  0
    3.3937   -0.5865   -1.9010 H   0  0  0  0  0
    1.4760    0.4013   -0.5319 H   0  0  0  0  0
    0.2008    4.9297   -0.3133 H   0  0  0  0  0
    3.6727    6.2859    0.5871 H   0  0  0  0  0
    0.7819    6.7897    0.9373 H   0  0  0  0  0
    1.5566    8.7738    2.2745 H   0  0  0  0  0
    3.2769    8.4332    1.8212 H   0  0  0  0  0
    3.9350    8.7185   -0.5577 H   0  0  0  0  0
    3.8828    6.6139   -1.8340 H   0  0  0  0  0
    1.0426    7.0240   -1.9153 H   0  0  0  0  0
    2.3195    8.6798   -2.8030 H   0  0  0  0  0
    1.3814   10.9951    0.3475 H   0  0  0  0  0
   -1.5343   10.8398    0.0354 H   0  0  0  0  0
   -0.6275   11.5313   -1.3389 H   0  0  0  0  0
   -0.5287   12.3015    0.2737 H   0  0  0  0  0
    9.8198    4.6229   -0.0371 H   0  0  0  0  0
   12.2873    3.4193   -0.1232 H   0  0  0  0  0
    9.5839    0.4212   -0.0439 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 34  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 35  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  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 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  3  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407776

>  <PubChem CID>
118730343

>  <Formula>
C19H20N8O3

>  <Molecular Weight>
408.422000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=NN5

>  <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#CC5=CC=NN5

>  <InChI Std. ID>
InChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1

>  <InChI Key>
GPDSFKFBRYBOOH-DRYZDSLUSA-N

