
 CHEMBL436649

 68 72  0  0  0  0  0  0  0  0999 V2000
    9.8380   -0.3526   -6.5652 C   0  0  0  0  0
    9.9096   -0.2959   -5.1270 N   0  0  0  0  0
    9.2510    0.6703   -4.4125 C   0  0  0  0  0
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   14.4806    0.4028    9.3276 Cl  0  0  0  0  0
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    8.3930   -5.4536    2.0404 C   0  0  0  0  0
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    9.8943   -1.3999   -6.8716 H   0  0  0  0  0
   10.5187   -0.9436   -4.6461 H   0  0  0  0  0
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   10.9437    0.6642   -1.3200 H   0  0  0  0  0
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    7.3533    2.2188   -0.9691 H   0  0  0  0  0
    6.7384    0.4995   -2.3370 H   0  0  0  0  0
    8.1433   -1.3019   -3.0288 H   0  0  0  0  0
   10.0229   -1.8491   -1.9291 H   0  0  0  0  0
    7.3344   -1.0535   -0.0694 H   0  0  0  0  0
    9.2813    3.5628    0.3281 H   0  0  0  0  0
   10.6811    1.7674    4.4877 H   0  0  0  0  0
   11.6873   -0.4823    5.0789 H   0  0  0  0  0
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   13.1375   -0.5094    7.0002 H   0  0  0  0  0
   12.6253    2.4293   10.0973 H   0  0  0  0  0
   10.4867    3.1466    9.0682 H   0  0  0  0  0
    9.6597    2.0438    7.0203 H   0  0  0  0  0
    8.9547   -5.9321    2.8513 H   0  0  0  0  0
    8.8739   -5.7544    1.1022 H   0  0  0  0  0
    6.3806   -5.4772    1.2433 H   0  0  0  0  0
    6.4539   -5.6448    2.9887 H   0  0  0  0  0
    7.4318   -7.9480    2.7329 H   0  0  0  0  0
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    3.7086   -9.9789    2.3545 H   0  0  0  0  0
    3.7376   -9.6498    4.0999 H   0  0  0  0  0
    3.1389   -8.3960    2.9983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
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  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
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 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL436649

>  <PubChem CID>
44449007

>  <Formula>
C27H29ClN6O5

>  <Molecular Weight>
553.016000

>  <IUPAC Name>
methyl 6-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]purin-2-yl]hex-5-ynoate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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#CCCCC(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H29ClN6O5/c1-29-26(38)27-12-17(27)21(22(36)23(27)37)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-3-5-10-19(35)39-2/h6-8,11,14,17,21-23,36-37H,3,5,10,12-13H2,1-2H3,(H,29,38)(H,30,32,33)/t17-,21-,22+,23+,27+/m1/s1

>  <InChI Key>
SIECIRCONJTJAI-SASJIJFGSA-N

