
 CHEMBL286739

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.0633    4.8345   -0.8482 C   0  0  0  0  0
    8.7323    4.5829   -0.3479 N   0  0  0  0  0
    7.8420    5.6529   -0.3344 C   0  0  0  0  0
    8.2881    6.9302   -0.4460 N   0  0  0  0  0
    7.3871    7.9269   -0.3929 C   0  0  0  0  0
    6.0482    7.8647   -0.2317 N   0  0  0  0  0
    5.6551    6.5837   -0.1206 C   0  0  0  0  0
    6.4535    5.4531   -0.1756 C   0  0  0  0  0
    5.6855    4.3138   -0.0468 N   0  0  0  0  0
    4.4546    4.7493    0.1216 C   0  0  0  0  0
    4.3870    6.1186    0.1070 N   0  0  0  0  0
    3.1807    6.9022    0.2860 C   0  0  0  0  0
    2.8667    7.8142   -0.8857 C   0  0  0  0  0
    1.4462    8.1653   -1.2496 C   0  0  0  0  0
    2.2472    9.0802   -0.3477 C   0  0  0  0  0
    2.1019    8.9157    1.1556 C   0  0  0  0  0
    3.1493    7.8378    1.5303 C   0  0  0  0  0
    4.3738    8.5199    1.8408 O   0  0  0  0  0
    2.3430   10.1384    1.8461 O   0  0  0  0  0
    2.7279   10.3991   -0.8810 C   0  0  0  0  0
    1.7939   11.4106   -0.5411 O   0  0  0  0  0
    8.0227    9.5082   -0.5448 Cl  0  0  0  0  0
   10.6239    3.8956   -0.8759 H   0  0  0  0  0
   10.6061    5.5193   -0.1885 H   0  0  0  0  0
   10.0462    5.2463   -1.8619 H   0  0  0  0  0
    8.2823    3.7122   -0.6188 H   0  0  0  0  0
    3.5846    4.1191    0.2611 H   0  0  0  0  0
    2.3505    6.1882    0.3783 H   0  0  0  0  0
    3.6243    7.8784   -1.6551 H   0  0  0  0  0
    1.2431    8.4966   -2.2636 H   0  0  0  0  0
    0.6275    7.5970   -0.8206 H   0  0  0  0  0
    1.0894    8.5742    1.3985 H   0  0  0  0  0
    2.8593    7.2974    2.4368 H   0  0  0  0  0
    4.8761    8.6617    1.0107 H   0  0  0  0  0
    3.2355   10.0405    2.2436 H   0  0  0  0  0
    2.8227   10.3826   -1.9720 H   0  0  0  0  0
    3.7077   10.6610   -0.4667 H   0  0  0  0  0
    1.7548   11.4039    0.4381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  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 22  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 27  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  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 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286739

>  <PubChem CID>
44276349

>  <Formula>
C13H16ClN5O3

>  <Molecular Weight>
325.753000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C13H16ClN5O3/c1-15-10-6-11(18-12(14)17-10)19(4-16-6)7-5-2-13(5,3-20)9(22)8(7)21/h4-5,7-9,20-22H,2-3H2,1H3,(H,15,17,18)/t5-,7-,8+,9+,13+/m1/s1

>  <InChI Key>
FPCPEWCTMNCASH-XEMBYONJSA-N

