
 CHEMBL3745851

 61 67  0  0  0  0  0  0  0  0999 V2000
    1.7396    2.6829   -1.7382 C   0  0  0  0  0
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    6.3671   -5.8557   -0.2150 C   0  0  0  0  0
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    7.4416   -7.5879    1.3474 S   0  0  0  0  0
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    5.6681    4.2872   -1.4792 H   0  0  0  0  0
    7.0020    4.9333    0.3618 H   0  0  0  0  0
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    8.8652    3.8640    1.1179 H   0  0  0  0  0
   10.0917    1.6781    5.0845 H   0  0  0  0  0
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    6.0823   -4.9204   -0.6807 H   0  0  0  0  0
    5.1786   -7.2939   -1.4447 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3745851

>  <PubChem CID>
127042203

>  <Formula>
C23H24ClN9O3S

>  <Molecular Weight>
542.015000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NC5CCC5)N6C=C(N=N6)C7=CC=C(S7)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NC5CCC5)N6C=C(N=N6)C7=CC=C(S7)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClN9O3S/c1-25-21(36)23-7-11(23)16(17(34)18(23)35)32-9-26-15-19(27-10-3-2-4-10)28-22(29-20(15)32)33-8-12(30-31-33)13-5-6-14(24)37-13/h5-6,8-11,16-18,34-35H,2-4,7H2,1H3,(H,25,36)(H,27,28,29)/t11-,16-,17+,18+,23+/m1/s1

>  <InChI Key>
IWATYDZRKVMYMV-LPWMEBHJSA-N

