
 CHEMBL2112158

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.9324   -3.1276   -2.5993 C   0  0  0  0  0
    2.6489   -2.0131   -1.8847 C   0  0  0  0  0
    3.2200   -0.9814   -2.6462 C   0  0  0  0  0
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   -0.5291   -6.1858    1.4075 C   0  0  0  0  0
    0.4686   -5.2267    1.3312 C   0  0  0  0  0
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    1.4639   -7.0870    1.6974 C   0  0  0  0  0
    0.1256   -7.3679    1.6408 N   0  0  0  0  0
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    0.0195  -11.0553    1.8916 C   0  0  0  0  0
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    1.2551  -13.1088    2.0920 N   0  0  0  0  0
    2.3914  -13.9714    1.9054 C   0  0  0  0  0
   -3.7634   -4.3256    0.7589 Cl  0  0  0  0  0
    2.5873   -4.0004   -2.6846 H   0  0  0  0  0
    1.6319   -2.8229   -3.6075 H   0  0  0  0  0
    1.0158   -3.4107   -2.0731 H   0  0  0  0  0
    3.1315   -0.9873   -3.7306 H   0  0  0  0  0
    4.3488    0.8524   -2.6358 H   0  0  0  0  0
    4.5702    0.9087   -0.1663 H   0  0  0  0  0
    3.6023   -0.9006    1.2062 H   0  0  0  0  0
    2.9243   -3.2406    1.2748 H   0  0  0  0  0
    2.3590   -4.0579   -0.1738 H   0  0  0  0  0
    0.4466   -2.1046    0.2827 H   0  0  0  0  0
    2.2262   -7.8453    1.8285 H   0  0  0  0  0
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    1.0822   -9.4108    3.0279 H   0  0  0  0  0
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   -1.6884  -10.7621    3.3274 H   0  0  0  0  0
   -1.8970  -10.9811    0.8990 H   0  0  0  0  0
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    1.3933   -9.7126    0.0940 H   0  0  0  0  0
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    2.7067  -13.9405    0.8590 H   0  0  0  0  0
    2.1084  -14.9895    2.1822 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
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 19 24  1  0  0  0
 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112158

>  <PubChem CID>
71454439

>  <Formula>
C21H23ClN6O3

>  <Molecular Weight>
442.904000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-methylphenyl)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>
7

>  <Canonical SMILES>
CC1=CC=CC=C1CNC2=NC(=NC3=C2N=CN3C4C5CC5(C(C4O)O)C(=O)NC)Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1CNC2=NC(=NC3=C2N=CN3[C@@H]4[C@H]5C[C@@]5([C@H]([C@H]4O)O)C(=O)NC)Cl

>  <InChI Std. ID>
InChI=1S/C21H23ClN6O3/c1-10-5-3-4-6-11(10)8-24-17-13-18(27-20(22)26-17)28(9-25-13)14-12-7-21(12,19(31)23-2)16(30)15(14)29/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21-/m1/s1

>  <InChI Key>
ADCGJGKXOPZGPP-YIVQXCEWSA-N

