
 CHEMBL1790736

 47 50  0  0  0  0  0  0  0  0999 V2000
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   -0.3802    0.7859   -0.2080 C   0  0  0  0  0
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    0.4065   -2.0085   -0.7722 C   0  0  0  0  0
    1.3567   -0.8415   -1.0495 C   0  0  0  0  0
    0.0227   -1.6368    1.6290 N   0  0  0  0  0
    0.1066   -2.7764    2.4193 C   0  0  0  0  0
   -0.8136   -3.7681    2.3310 N   0  0  0  0  0
   -0.7199   -4.8018    3.1900 C   0  0  0  0  0
    0.1839   -5.0248    4.1670 N   0  0  0  0  0
    1.0849   -4.0314    4.2000 C   0  0  0  0  0
    1.1267   -2.9121    3.3836 C   0  0  0  0  0
    2.2052   -2.1151    3.7021 N   0  0  0  0  0
    2.7930   -2.7297    4.7076 C   0  0  0  0  0
    2.1497   -3.8907    5.0494 N   0  0  0  0  0
    2.4594   -4.7679    6.1632 C   0  0  0  0  0
    2.6620   -6.2380    5.7911 C   0  0  0  0  0
    3.8799   -6.6354    6.5955 C   0  0  0  0  0
    4.6754   -5.3380    6.6039 C   0  0  0  0  0
    3.6787   -4.3180    6.8054 O   0  0  0  0  0
    5.7629   -5.2446    7.6684 C   0  0  0  0  0
    6.7118   -6.2928    7.5294 O   0  0  0  0  0
    3.4867   -7.0328    7.9094 O   0  0  0  0  0
   -1.9192   -6.0109    3.0177 Cl  0  0  0  0  0
    0.0564    0.3634   -2.2736 H   0  0  0  0  0
    1.3140    1.2781   -1.4465 H   0  0  0  0  0
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    3.6734   -2.3723    5.2283 H   0  0  0  0  0
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    1.7743   -6.8328    6.0300 H   0  0  0  0  0
    4.4279   -7.4679    6.1458 H   0  0  0  0  0
    5.1215   -5.1805    5.6129 H   0  0  0  0  0
    5.3483   -5.2609    8.6824 H   0  0  0  0  0
    6.2901   -4.2892    7.5696 H   0  0  0  0  0
    6.3150   -7.0919    7.9236 H   0  0  0  0  0
    3.1183   -6.2605    8.3765 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
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  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
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 10 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1790736

>  <PubChem CID>
56664850

>  <Formula>
C16H22ClN5O3

>  <Molecular Weight>
367.834000

>  <IUPAC Name>
(2R,3S,5R)-5-[2-chloro-6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2N=CN3C4CC(C(O4)CO)O)Cl

>  <Isomeric SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](O4)CO)O)Cl

>  <InChI Std. ID>
InChI=1S/C16H22ClN5O3/c17-16-20-14(19-9-4-2-1-3-5-9)13-15(21-16)22(8-18-13)12-6-10(24)11(7-23)25-12/h8-12,23-24H,1-7H2,(H,19,20,21)/t10-,11+,12+/m0/s1

>  <InChI Key>
AGLVJWCZPBFXMM-QJPTWQEYSA-N

