
 CHEMBL2064659

 66 71  0  0  0  0  0  0  0  0999 V2000
    1.9158    0.6747   -1.9389 C   0  0  0  0  0
    3.1205    0.9717   -1.2070 N   0  0  0  0  0
    4.3596    0.9583   -1.7923 C   0  0  0  0  0
    4.6018    0.7291   -2.9651 O   0  0  0  0  0
    5.4562    1.3446   -0.8652 C   0  0  0  0  0
    5.7006    0.5118    0.3764 C   0  0  0  0  0
    6.6931    0.4648   -0.7601 C   0  0  0  0  0
    7.9514    1.3356   -0.8327 C   0  0  0  0  0
    7.3850    2.6295   -1.5094 C   0  0  0  0  0
    5.9484    2.7670   -0.9680 C   0  0  0  0  0
    5.9960    3.4006    0.3142 O   0  0  0  0  0
    8.1174    3.8323   -1.3302 O   0  0  0  0  0
    8.6314    1.4494    0.4533 N   0  0  0  0  0
    9.3149    2.5275    0.9491 C   0  0  0  0  0
    9.6568    2.3642    2.2077 N   0  0  0  0  0
    9.3297    1.0610    2.4985 C   0  0  0  0  0
    8.7789    0.4437    1.3859 C   0  0  0  0  0
    8.4234   -0.8478    1.2787 N   0  0  0  0  0
    8.6376   -1.5025    2.4368 C   0  0  0  0  0
    9.0896   -1.0172    3.6129 N   0  0  0  0  0
    9.4479    0.2898    3.6762 C   0  0  0  0  0
    9.9129    0.7538    4.9113 N   0  0  0  0  0
    9.5988    2.1385    5.2192 C   0  0  0  0  0
   10.0684    2.4693    6.6157 C   0  0  0  0  0
    9.1973    2.3805    7.7106 C   0  0  0  0  0
    9.6481    2.7120    8.9886 C   0  0  0  0  0
   10.9633    3.1262    9.1928 C   0  0  0  0  0
   11.8404    3.2017    8.1118 C   0  0  0  0  0
   11.3966    2.8694    6.8315 C   0  0  0  0  0
    8.5675    2.6156   10.3250 Cl  0  0  0  0  0
    8.4251   -2.9112    2.3905 C   0  0  0  0  0
    8.3221   -4.1076    2.3142 C   0  0  0  0  0
    8.2863   -5.5317    2.1821 C   0  0  0  0  0
    7.4533   -6.3025    2.9947 C   0  0  0  0  0
    7.4388   -7.6977    2.8558 C   0  0  0  0  0
    8.2681   -8.3154    1.9102 C   0  0  0  0  0
    9.1024   -7.5419    1.1025 C   0  0  0  0  0
    9.1085   -6.1530    1.2367 C   0  0  0  0  0
    6.5355   -8.4827    3.7297 C   0  0  0  0  0
    5.9056   -8.0505    4.6752 O   0  0  0  0  0
    6.4364   -9.7696    3.3525 O   0  0  0  0  0
    1.5566   -0.3072   -1.6218 H   0  0  0  0  0
    2.0900    0.6761   -3.0175 H   0  0  0  0  0
    1.1693    1.4313   -1.6836 H   0  0  0  0  0
    3.0512    1.1153   -0.2085 H   0  0  0  0  0
    5.1146   -0.3883    0.5372 H   0  0  0  0  0
    5.9637    1.0118    1.3008 H   0  0  0  0  0
    6.7554   -0.4292   -1.3687 H   0  0  0  0  0
    8.6920    0.8822   -1.5035 H   0  0  0  0  0
    7.3276    2.4380   -2.5890 H   0  0  0  0  0
    5.3417    3.3965   -1.6274 H   0  0  0  0  0
    5.0811    3.4455    0.6441 H   0  0  0  0  0
    7.6870    4.2928   -0.5782 H   0  0  0  0  0
    9.5376    3.4176    0.3785 H   0  0  0  0  0
    9.6463    0.0825    5.6248 H   0  0  0  0  0
    8.5197    2.3258    5.1421 H   0  0  0  0  0
   10.1024    2.8296    4.5348 H   0  0  0  0  0
    8.1682    2.0615    7.5658 H   0  0  0  0  0
   11.3113    3.3877   10.1881 H   0  0  0  0  0
   12.8691    3.5187    8.2635 H   0  0  0  0  0
   12.0889    2.9259    5.9924 H   0  0  0  0  0
    6.8154   -5.8234    3.7352 H   0  0  0  0  0
    8.2745   -9.3971    1.7989 H   0  0  0  0  0
    9.7486   -8.0203    0.3704 H   0  0  0  0  0
    9.7635   -5.5579    0.6033 H   0  0  0  0  0
    5.7928  -10.1516    3.9860 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 50  1  0  0  0
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 34 35  1  0  0  0
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 41 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064659

>  <PubChem CID>
57523215

>  <Formula>
C29H25ClN6O5

>  <Molecular Weight>
573.006000

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

>  <XlogP>
2.6

>  <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#CC6=CC(=CC=C6)C(=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#CC6=CC(=CC=C6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1

>  <InChI Key>
DIERXCKBGFCADG-QPOWYEKBSA-N

