
 CHEMBL283057

 41 44  0  0  0  0  0  0  0  0999 V2000
    7.6202    1.7232   -1.9289 C   0  0  0  0  0
    6.4859    1.9552   -1.0613 N   0  0  0  0  0
    6.1729    3.2978   -0.8292 C   0  0  0  0  0
    7.1346    4.2542   -0.8678 N   0  0  0  0  0
    6.7769    5.5285   -0.6188 C   0  0  0  0  0
    5.5586    6.0321   -0.3405 N   0  0  0  0  0
    4.6405    5.0538   -0.3169 C   0  0  0  0  0
    4.8525    3.7036   -0.5412 C   0  0  0  0  0
    3.6668    3.0038   -0.4492 N   0  0  0  0  0
    2.7599    3.9123   -0.1578 C   0  0  0  0  0
    3.2990    5.1711   -0.0712 N   0  0  0  0  0
    2.5493    6.3818    0.2000 C   0  0  0  0  0
    2.7047    7.4690   -0.8482 C   0  0  0  0  0
    1.6187    8.4516   -1.1930 C   0  0  0  0  0
    2.6362    8.8114   -0.1283 C   0  0  0  0  0
    2.2994    8.5053    1.3228 C   0  0  0  0  0
    2.8749    7.0895    1.5416 C   0  0  0  0  0
    4.2689    7.2218    1.8500 O   0  0  0  0  0
    2.8572    9.4507    2.2217 O   0  0  0  0  0
    3.7408    9.7654   -0.4292 C   0  0  0  0  0
    4.8937    9.3630   -0.4909 O   0  0  0  0  0
    3.3426   11.0675   -0.5862 N   0  0  0  0  0
    4.3259   12.1103   -0.7155 C   0  0  0  0  0
    8.0473    6.6729   -0.6788 Cl  0  0  0  0  0
    7.7342    0.6471   -2.0931 H   0  0  0  0  0
    8.5507    2.0856   -1.4788 H   0  0  0  0  0
    7.4807    2.1974   -2.9066 H   0  0  0  0  0
    5.6430    1.4269   -1.2780 H   0  0  0  0  0
    1.7060    3.7131   -0.0068 H   0  0  0  0  0
    1.4883    6.0952    0.2149 H   0  0  0  0  0
    3.4960    7.3089   -1.5709 H   0  0  0  0  0
    1.6846    8.9558   -2.1529 H   0  0  0  0  0
    0.5990    8.2350   -0.8952 H   0  0  0  0  0
    1.2117    8.5045    1.4603 H   0  0  0  0  0
    2.4091    6.5912    2.3971 H   0  0  0  0  0
    4.7747    7.3557    1.0158 H   0  0  0  0  0
    3.7504    9.1083    2.4417 H   0  0  0  0  0
    2.4139   11.3127   -0.2690 H   0  0  0  0  0
    5.0106   11.8699   -1.5337 H   0  0  0  0  0
    4.8911   12.1857    0.2177 H   0  0  0  0  0
    3.8147   13.0535   -0.9202 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 29  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  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 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283057

>  <PubChem CID>
10450691

>  <Formula>
C14H17ClN6O3

>  <Molecular Weight>
352.779000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-chloro-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>
7

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

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

>  <InChI Std. ID>
InChI=1S/C14H17ClN6O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H,16,19,20)/t5-,7-,8+,9+,14+/m1/s1

>  <InChI Key>
GOFNEDUSCHPEBQ-RGUAOFKASA-N

