
 CHEMBL2064661

 77 85  0  0  0  0  0  0  0  0999 V2000
    3.8279    0.5356   -4.3383 C   0  0  0  0  0
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    9.2541   -6.2812    4.2200 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2064661

>  <PubChem CID>
57523252

>  <Formula>
C38H29ClN6O3

>  <Molecular Weight>
653.139000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6

>  <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)Cl)C#CC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6

>  <InChI Std. ID>
InChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1

>  <InChI Key>
VNRPOGNOYODSAV-DIRPZVPLSA-N

