
 CHEMBL2064636

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3856   -0.8594   -0.9703 C   0  0  0  0  0
    2.5776    0.1990   -0.4062 N   0  0  0  0  0
    3.2167    1.4348   -0.2676 C   0  0  0  0  0
    4.5622    1.5150   -0.1116 N   0  0  0  0  0
    5.1242    2.7322    0.0378 C   0  0  0  0  0
    4.5274    3.9444    0.0708 N   0  0  0  0  0
    3.2001    3.8151   -0.0987 C   0  0  0  0  0
    2.4882    2.6411   -0.2857 C   0  0  0  0  0
    1.1485    2.9064   -0.4773 N   0  0  0  0  0
    1.0531    4.2181   -0.4156 C   0  0  0  0  0
    2.2563    4.8092   -0.1324 N   0  0  0  0  0
    2.5360    6.2202    0.0588 C   0  0  0  0  0
    1.4337    7.0245    0.7314 C   0  0  0  0  0
    1.6750    8.2533    1.5671 C   0  0  0  0  0
    1.4226    8.4083    0.0836 C   0  0  0  0  0
    2.6241    8.4544   -0.8509 C   0  0  0  0  0
    2.8084    6.9793   -1.2620 C   0  0  0  0  0
    1.8716    6.6734   -2.3114 O   0  0  0  0  0
    2.4061    9.3009   -1.9686 O   0  0  0  0  0
    0.0949    8.8264   -0.4464 C   0  0  0  0  0
   -0.5295    8.0471   -1.1540 O   0  0  0  0  0
   -0.2930   10.0899   -0.0934 N   0  0  0  0  0
   -1.4994   10.6661   -0.6262 C   0  0  0  0  0
    6.5474    2.7410    0.0865 C   0  0  0  0  0
    7.7511    2.7230    0.0711 C   0  0  0  0  0
    9.1742    2.6830   -0.0003 C   0  0  0  0  0
    9.9236    3.8470   -0.0862 C   0  0  0  0  0
   11.3072    3.7310   -0.1877 C   0  0  0  0  0
   11.8852    2.4656   -0.2012 C   0  0  0  0  0
   11.0517    1.3620   -0.1090 C   0  0  0  0  0
    9.7076    1.4421   -0.0080 N   0  0  0  0  0
    2.7712   -1.7580   -1.0859 H   0  0  0  0  0
    4.2223   -1.1190   -0.3128 H   0  0  0  0  0
    3.7701   -0.5880   -1.9594 H   0  0  0  0  0
    1.6557    0.3268   -0.8195 H   0  0  0  0  0
    0.1386    4.7785   -0.5679 H   0  0  0  0  0
    3.4212    6.2866    0.7058 H   0  0  0  0  0
    0.4969    6.5050    0.8857 H   0  0  0  0  0
    0.8891    8.5544    2.2541 H   0  0  0  0  0
    2.6711    8.4328    1.9561 H   0  0  0  0  0
    3.5046    8.8210   -0.3107 H   0  0  0  0  0
    3.8092    6.7858   -1.6597 H   0  0  0  0  0
    0.9605    6.8834   -2.0119 H   0  0  0  0  0
    2.1206    8.7215   -2.7051 H   0  0  0  0  0
    0.4010   10.7022    0.3157 H   0  0  0  0  0
   -2.3507   10.0333   -0.3609 H   0  0  0  0  0
   -1.4204   10.7288   -1.7149 H   0  0  0  0  0
   -1.6292   11.6643   -0.2020 H   0  0  0  0  0
    9.4470    4.8207   -0.0813 H   0  0  0  0  0
   11.9283    4.6192   -0.2601 H   0  0  0  0  0
   12.9592    2.3409   -0.2836 H   0  0  0  0  0
   11.4548    0.3532   -0.1173 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 31  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 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064636

>  <PubChem CID>
57523626

>  <Formula>
C21H21N7O3

>  <Molecular Weight>
419.445000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]bicyclo[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=CC=N5

>  <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=CC=N5

>  <InChI Std. ID>
InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)7-6-11-5-3-4-8-24-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h3-5,8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12-,15-,16+,17+,21+/m1/s1

>  <InChI Key>
IGSSKYVSKMPGJZ-MXKWNSRKSA-N

