
 CHEMBL3407778

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.1907   -0.8300   -1.0044 C   0  0  0  0  0
    2.4634    0.2091   -0.3058 N   0  0  0  0  0
    3.1472    1.4247   -0.1860 C   0  0  0  0  0
    4.5023    1.4536   -0.1037 N   0  0  0  0  0
    5.1152    2.6476    0.0169 C   0  0  0  0  0
    4.5685    3.8807    0.0650 N   0  0  0  0  0
    3.2307    3.8037   -0.0264 C   0  0  0  0  0
    2.4628    2.6579   -0.1518 C   0  0  0  0  0
    1.1247    2.9799   -0.2470 N   0  0  0  0  0
    1.0871    4.2960   -0.1923 C   0  0  0  0  0
    2.3330    4.8405   -0.0351 N   0  0  0  0  0
    2.7046    6.2399    0.0518 C   0  0  0  0  0
    1.7182    7.1614    0.7478 C   0  0  0  0  0
    2.1791    8.3453    1.5504 C   0  0  0  0  0
    1.8134    8.5320    0.0871 C   0  0  0  0  0
    2.9057    8.4243   -0.9677 C   0  0  0  0  0
    2.9346    6.9184   -1.3178 C   0  0  0  0  0
    1.8940    6.6474   -2.2739 O   0  0  0  0  0
    2.6392    9.2263   -2.1080 O   0  0  0  0  0
    0.5379    9.2300   -0.2380 C   0  0  0  0  0
   -0.3826    8.6034   -0.7425 O   0  0  0  0  0
    0.5326   10.5561    0.1061 N   0  0  0  0  0
   -0.6181   11.3947   -0.1012 C   0  0  0  0  0
    6.5391    2.6090    0.0378 C   0  0  0  0  0
    7.7374    2.5934    0.0247 C   0  0  0  0  0
    9.1507    2.6032   -0.0167 C   0  0  0  0  0
   10.0540    3.6369   -0.0586 C   0  0  0  0  0
   11.3349    3.0310   -0.0997 C   0  0  0  0  0
   11.1172    1.6715   -0.0805 C   0  0  0  0  0
    9.7849    1.4033   -0.0301 O   0  0  0  0  0
    2.5610   -1.7220   -1.0813 H   0  0  0  0  0
    4.1003   -1.1193   -0.4668 H   0  0  0  0  0
    3.4542   -0.5186   -2.0213 H   0  0  0  0  0
    1.5146    0.3782   -0.6356 H   0  0  0  0  0
    0.1850    4.8901   -0.2688 H   0  0  0  0  0
    3.6386    6.2793    0.6297 H   0  0  0  0  0
    0.7373    6.7532    0.9486 H   0  0  0  0  0
    1.4963    8.7313    2.3024 H   0  0  0  0  0
    3.2201    8.4157    1.8432 H   0  0  0  0  0
    3.8633    8.7429   -0.5411 H   0  0  0  0  0
    3.8821    6.6252   -1.7806 H   0  0  0  0  0
    1.0291    6.9033   -1.8935 H   0  0  0  0  0
    2.2475    8.6333   -2.7822 H   0  0  0  0  0
    1.4226   10.9956    0.3021 H   0  0  0  0  0
   -1.5242   10.8665    0.2068 H   0  0  0  0  0
   -0.6860   11.6566   -1.1595 H   0  0  0  0  0
   -0.4949   12.3003    0.4983 H   0  0  0  0  0
    9.8206    4.6923   -0.0623 H   0  0  0  0  0
   12.2967    3.5223   -0.1400 H   0  0  0  0  0
   11.7665    0.8072   -0.0977 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
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407778

>  <PubChem CID>
118730345

>  <Formula>
C20H20N6O4

>  <Molecular Weight>
408.418000

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

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=CO5

>  <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=CO5

>  <InChI Std. ID>
InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
REGVNYFRZZOKQV-NQWXTVAOSA-N

