
 CHEMBL178644

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.9506   -1.0307   -3.0168 C   0  0  0  0  0
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    9.0844    1.1095    2.5993 C   0  0  0  0  0
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    9.2848    3.6134   13.0733 O   0  0  0  0  0
    7.9379   -3.0952    2.5524 Cl  0  0  0  0  0
    3.3916   -1.1116   -4.0136 H   0  0  0  0  0
    2.0719   -0.3825   -3.0566 H   0  0  0  0  0
    2.6603   -2.0251   -2.6695 H   0  0  0  0  0
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    6.5497   -0.4406   -1.2007 H   0  0  0  0  0
    8.2708    1.1006   -1.3504 H   0  0  0  0  0
    6.7977    2.5912   -2.3303 H   0  0  0  0  0
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    4.4100    3.1584    0.8927 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL178644

>  <PubChem CID>
71449066

>  <Formula>
C23H23ClN6O4

>  <Molecular Weight>
482.925000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[[3-(3-hydroxyprop-1-ynyl)phenyl]methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC=CC(=C5)C#CCO)Cl

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC=CC(=C5)C#CCO)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN6O4/c1-25-21(34)23-9-14(23)16(17(32)18(23)33)30-11-27-15-19(28-22(24)29-20(15)30)26-10-13-5-2-4-12(8-13)6-3-7-31/h2,4-5,8,11,14,16-18,31-33H,7,9-10H2,1H3,(H,25,34)(H,26,28,29)/t14-,16-,17+,18+,23-/m1/s1

>  <InChI Key>
INPIRGBAZWMHDG-LIGBSTKKSA-N

