
 CHEMBL3959210

 41 44  0  0  0  0  0  0  0  0999 V2000
    8.2934    1.9913   -1.5220 C   0  0  0  0  0
    6.8580    2.1144   -1.2936 N   0  0  0  0  0
    6.2309    1.0459   -0.5234 C   0  0  0  0  0
    6.4120    3.4163   -1.0097 C   0  0  0  0  0
    7.2957    4.4532   -1.1161 N   0  0  0  0  0
    6.8752    5.7048   -0.8741 C   0  0  0  0  0
    5.6476    6.1406   -0.5364 N   0  0  0  0  0
    4.7985    5.1034   -0.4468 C   0  0  0  0  0
    5.0782    3.7578   -0.6495 C   0  0  0  0  0
    3.9289    3.0115   -0.4564 N   0  0  0  0  0
    2.9859    3.8807   -0.1625 C   0  0  0  0  0
    3.4662    5.1619   -0.1377 N   0  0  0  0  0
    2.6710    6.3505    0.1069 C   0  0  0  0  0
    2.7283    7.3641   -1.0225 C   0  0  0  0  0
    1.5650    8.2736   -1.3277 C   0  0  0  0  0
    2.6808    8.7469   -0.4202 C   0  0  0  0  0
    2.5048    8.5848    1.0800 C   0  0  0  0  0
    3.0373    7.1622    1.3817 C   0  0  0  0  0
    4.4388    7.2776    1.6730 O   0  0  0  0  0
    3.2249    9.5759    1.8067 O   0  0  0  0  0
    3.6467    9.7825   -0.9213 C   0  0  0  0  0
    3.2078   11.0674   -0.5131 O   0  0  0  0  0
    8.0704    6.9241   -0.9905 Cl  0  0  0  0  0
    8.6281    2.6515   -2.3299 H   0  0  0  0  0
    8.5411    0.9719   -1.8367 H   0  0  0  0  0
    8.8630    2.2117   -0.6128 H   0  0  0  0  0
    6.7160    0.0864   -0.7352 H   0  0  0  0  0
    5.1800    0.9161   -0.7938 H   0  0  0  0  0
    6.3172    1.2271    0.5532 H   0  0  0  0  0
    1.9490    3.6337    0.0298 H   0  0  0  0  0
    1.6270    6.0215    0.1986 H   0  0  0  0  0
    3.4310    7.1534   -1.8183 H   0  0  0  0  0
    1.4982    8.7039   -2.3231 H   0  0  0  0  0
    0.5936    8.0619   -0.8946 H   0  0  0  0  0
    1.4438    8.6657    1.3417 H   0  0  0  0  0
    2.5695    6.7432    2.2779 H   0  0  0  0  0
    4.9391    7.2486    0.8298 H   0  0  0  0  0
    4.0106    9.1123    2.1694 H   0  0  0  0  0
    3.7092    9.7802   -2.0141 H   0  0  0  0  0
    4.6539    9.6063   -0.5304 H   0  0  0  0  0
    3.1802   11.0305    0.4656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3959210

>  <PubChem CID>
134155462

>  <Formula>
C14H18ClN5O3

>  <Molecular Weight>
339.780000

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

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)C1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)CO)Cl

>  <Isomeric SMILES>
CN(C)C1=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/C14H18ClN5O3/c1-19(2)11-7-12(18-13(15)17-11)20(5-16-7)8-6-3-14(6,4-21)10(23)9(8)22/h5-6,8-10,21-23H,3-4H2,1-2H3/t6-,8-,9+,10+,14+/m1/s1

>  <InChI Key>
BSBLYPMZOLQTAO-RUVJYUCVSA-N

