
 CHEMBL3407785

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.2840   -0.8321   -0.9106 C   0  0  0  0  0
    2.5010    0.2355   -0.3273 N   0  0  0  0  0
    3.1593    1.4636   -0.2103 C   0  0  0  0  0
    4.5082    1.5208   -0.0714 N   0  0  0  0  0
    5.0939    2.7289    0.0531 C   0  0  0  0  0
    4.5215    3.9516    0.0697 N   0  0  0  0  0
    3.1894    3.8453   -0.0796 C   0  0  0  0  0
    2.4520    2.6828   -0.2343 C   0  0  0  0  0
    1.1147    2.9734   -0.4072 N   0  0  0  0  0
    1.0456    4.2882   -0.3647 C   0  0  0  0  0
    2.2657    4.8591   -0.1208 N   0  0  0  0  0
    2.5894    6.2643    0.0310 C   0  0  0  0  0
    1.5321    7.1364    0.6887 C   0  0  0  0  0
    1.8759    8.3273    1.5409 C   0  0  0  0  0
    1.6288    8.5241    0.0582 C   0  0  0  0  0
    2.8117    8.4749   -0.9006 C   0  0  0  0  0
    2.8851    6.9863   -1.3027 C   0  0  0  0  0
    1.9026    6.7327   -2.3238 O   0  0  0  0  0
    2.6325    9.3218   -2.0251 O   0  0  0  0  0
    0.3483    9.1186   -0.4156 C   0  0  0  0  0
   -0.4163    8.4340   -1.0810 O   0  0  0  0  0
    0.1699   10.4278   -0.0565 N   0  0  0  0  0
   -0.9595   11.1846   -0.5284 C   0  0  0  0  0
    6.5175    2.7035    0.1047 C   0  0  0  0  0
    7.7172    2.6312    0.1012 C   0  0  0  0  0
    9.1355    2.5013    0.0537 C   0  0  0  0  0
   10.0286    3.5513   -0.0133 C   0  0  0  0  0
   11.3843    3.1026   -0.0739 C   0  0  0  0  0
   11.4526    1.7324   -0.0476 C   0  0  0  0  0
    9.9347    0.9873    0.0517 S   0  0  0  0  0
   13.0606    0.7743   -0.1177 Br  0  0  0  0  0
    2.6555   -1.7214   -1.0210 H   0  0  0  0  0
    4.1282   -1.1068   -0.2688 H   0  0  0  0  0
    3.6566   -0.5606   -1.9044 H   0  0  0  0  0
    1.5722    0.3735   -0.7215 H   0  0  0  0  0
    0.1385    4.8631   -0.5052 H   0  0  0  0  0
    3.4820    6.3118    0.6700 H   0  0  0  0  0
    0.5548    6.6897    0.8134 H   0  0  0  0  0
    1.1191    8.6778    2.2374 H   0  0  0  0  0
    2.8852    8.4255    1.9242 H   0  0  0  0  0
    3.7253    8.7843   -0.3803 H   0  0  0  0  0
    3.8607    6.7208   -1.7209 H   0  0  0  0  0
    1.0181    7.0133   -2.0065 H   0  0  0  0  0
    2.2866    8.7584   -2.7477 H   0  0  0  0  0
    0.9759   10.9317    0.2909 H   0  0  0  0  0
   -1.8809   10.6242   -0.3497 H   0  0  0  0  0
   -0.8452   11.3667   -1.6001 H   0  0  0  0  0
   -0.9899   12.1353    0.0094 H   0  0  0  0  0
    9.7296    4.5926   -0.0256 H   0  0  0  0  0
   12.2458    3.7559   -0.1363 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 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407785

>  <PubChem CID>
118730352

>  <Formula>
C20H19BrN6O3S

>  <Molecular Weight>
503.375000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=C(S5)Br

>  <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=C(S5)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
KZZIQBCUVRUILN-AQPYCOETSA-N

