
 CHEMBL411861

 55 60  0  0  0  0  0  0  0  0999 V2000
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    8.2728   -3.2152    2.0753 Cl  0  0  0  0  0
    9.0761    0.3446   -6.8146 H   0  0  0  0  0
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    8.9500   -0.8101   -4.5091 H   0  0  0  0  0
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    5.6597    1.3180   -1.4223 H   0  0  0  0  0
    6.2865   -0.5759   -2.6011 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL411861

>  <PubChem CID>
71456195

>  <Formula>
C22H23ClN6O3

>  <Molecular Weight>
454.915000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NC5CC5C6=CC=CC=C6)Cl

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NC5CC5C6=CC=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C22H23ClN6O3/c1-24-20(32)22-8-12(22)15(16(30)17(22)31)29-9-25-14-18(27-21(23)28-19(14)29)26-13-7-11(13)10-5-3-2-4-6-10/h2-6,9,11-13,15-17,30-31H,7-8H2,1H3,(H,24,32)(H,26,27,28)/t11?,12-,13?,15-,16+,17+,22-/m1/s1

>  <InChI Key>
VAIQCVDAELUCHP-AGUANMGMSA-N

