
 CHEMBL257833

 65 69  0  0  0  0  0  0  0  0999 V2000
    9.6915    0.6147   -6.8351 C   0  0  0  0  0
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    9.3841    1.1540    2.3168 C   0  0  0  0  0
    8.8137    0.5034    1.2294 C   0  0  0  0  0
    8.4620   -0.7897    1.1790 N   0  0  0  0  0
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    9.2366   -0.9135    3.4785 N   0  0  0  0  0
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    9.8246    2.2858    4.9990 C   0  0  0  0  0
   10.3733    2.6783    6.3542 C   0  0  0  0  0
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   11.7505    2.5926    6.6150 C   0  0  0  0  0
    9.0247    4.3578    9.7349 Cl  0  0  0  0  0
    8.5008   -2.8348    2.3033 C   0  0  0  0  0
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    8.3930   -5.4536    2.0404 C   0  0  0  0  0
    6.9755   -5.9110    1.6973 C   0  0  0  0  0
    6.8960   -7.4264    1.5579 C   0  0  0  0  0
    5.4899   -7.8496    1.2414 C   0  0  0  0  0
    4.8418   -7.5284    0.2599 O   0  0  0  0  0
    4.9617   -8.6536    2.1821 O   0  0  0  0  0
   10.5191    1.2123   -7.2241 H   0  0  0  0  0
    8.7398    1.0615   -7.1330 H   0  0  0  0  0
    9.7606   -0.4000   -7.2359 H   0  0  0  0  0
   10.6538    0.1132   -5.0130 H   0  0  0  0  0
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   10.8248    0.9156   -1.6209 H   0  0  0  0  0
    8.5888    2.8824   -2.5602 H   0  0  0  0  0
    7.1674    2.1544   -0.8900 H   0  0  0  0  0
    6.5719    0.4853   -2.3158 H   0  0  0  0  0
    8.0541   -1.1431   -3.2476 H   0  0  0  0  0
    9.9493   -1.7223   -2.3178 H   0  0  0  0  0
    7.4703   -1.1381   -0.1973 H   0  0  0  0  0
    9.2329    3.5499    0.2171 H   0  0  0  0  0
    9.8710    0.2382    5.4437 H   0  0  0  0  0
    8.7415    2.4611    4.9727 H   0  0  0  0  0
   10.2972    2.9572    4.2746 H   0  0  0  0  0
    8.4642    3.3126    7.1562 H   0  0  0  0  0
   11.8483    3.9520    9.7306 H   0  0  0  0  0
   13.3474    2.9829    8.0101 H   0  0  0  0  0
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    8.7202   -5.9348    2.9696 H   0  0  0  0  0
    9.0844   -5.7794    1.2545 H   0  0  0  0  0
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    6.2746   -5.5767    2.4740 H   0  0  0  0  0
    7.2228   -7.9099    2.4857 H   0  0  0  0  0
    7.5476   -7.7910    0.7563 H   0  0  0  0  0
    4.0542   -8.8345    1.8582 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
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  5 10  1  0  0  0
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  5  6  1  0  0  0
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  6 43  1  0  0  0
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  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 47  1  0  0  0
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 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257833

>  <PubChem CID>
44232535

>  <Formula>
C26H27ClN6O5

>  <Molecular Weight>
538.989000

>  <IUPAC Name>
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-ynoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <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)O

>  <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)O

>  <InChI Std. ID>
InChI=1S/C26H27ClN6O5/c1-28-25(38)26-11-16(26)20(21(36)22(26)37)33-13-30-19-23(29-12-14-6-5-7-15(27)10-14)31-17(32-24(19)33)8-3-2-4-9-18(34)35/h5-7,10,13,16,20-22,36-37H,2,4,9,11-12H2,1H3,(H,28,38)(H,34,35)(H,29,31,32)/t16-,20-,21+,22+,26+/m1/s1

>  <InChI Key>
VWHZKAYCOHCKRI-CSTWGOEFSA-N

