
 CHEMBL256520

 65 69  0  0  0  0  0  0  0  0999 V2000
    6.6308   -1.5804   -5.5042 C   0  0  0  0  0
    7.0209   -1.3188   -4.1440 N   0  0  0  0  0
    7.0427   -0.0456   -3.6389 C   0  0  0  0  0
    6.8214    0.9808   -4.2632 O   0  0  0  0  0
    7.3017    0.0130   -2.1751 C   0  0  0  0  0
    8.6598   -0.4213   -1.6549 C   0  0  0  0  0
    8.2925    1.0374   -1.6373 C   0  0  0  0  0
    7.6357    1.7950   -0.5029 C   0  0  0  0  0
    6.1389    1.3877   -0.5373 C   0  0  0  0  0
    6.0789    0.0369   -1.2827 C   0  0  0  0  0
    6.0540   -1.0839   -0.4078 O   0  0  0  0  0
    5.5120    1.3620    0.7368 O   0  0  0  0  0
    8.3205    1.7245    0.7801 N   0  0  0  0  0
    8.9192    2.8035    1.3909 C   0  0  0  0  0
    9.3651    2.5164    2.5958 N   0  0  0  0  0
    9.0337    1.1934    2.7883 C   0  0  0  0  0
    8.4085    0.6771    1.6599 C   0  0  0  0  0
    7.9690   -0.5812    1.4942 N   0  0  0  0  0
    8.2431   -1.3286    2.5801 C   0  0  0  0  0
    8.8238   -0.9703    3.7343 N   0  0  0  0  0
    9.2111    0.3212    3.8870 C   0  0  0  0  0
    9.7375    0.7489    5.1085 N   0  0  0  0  0
   10.3895   -0.2798    5.8943 C   0  0  0  0  0
   10.7671    0.2553    7.2552 C   0  0  0  0  0
   12.0044    0.8816    7.4608 C   0  0  0  0  0
   12.3680    1.3271    8.7329 C   0  0  0  0  0
   11.4978    1.1556    9.8106 C   0  0  0  0  0
   10.2547    0.5501    9.6182 C   0  0  0  0  0
    9.8870    0.1125    8.3426 C   0  0  0  0  0
    9.3758    0.3571   10.7318 C   0  0  0  0  0
    8.6604    0.1855   11.6822 C   0  0  0  0  0
    7.8008   -0.0308   12.8535 C   0  0  0  0  0
    8.6220   -0.0403   14.1424 C   0  0  0  0  0
    7.7380   -0.2613   15.3650 C   0  0  0  0  0
    8.5665   -0.2794   16.6186 C   0  0  0  0  0
    9.5223   -1.0015   16.8455 O   0  0  0  0  0
    8.1466    0.6122   17.5349 O   0  0  0  0  0
    7.8277   -2.9824    2.4452 Cl  0  0  0  0  0
    6.9492   -2.5908   -5.7707 H   0  0  0  0  0
    7.0917   -0.8513   -6.1756 H   0  0  0  0  0
    5.5425   -1.5044   -5.5771 H   0  0  0  0  0
    7.0694   -2.0928   -3.4913 H   0  0  0  0  0
    9.4082   -0.7338   -2.3795 H   0  0  0  0  0
    8.7158   -1.0025   -0.7481 H   0  0  0  0  0
    8.7905    1.6931   -2.3439 H   0  0  0  0  0
    7.6635    2.8596   -0.7770 H   0  0  0  0  0
    5.6105    2.1279   -1.1527 H   0  0  0  0  0
    5.1542   -0.0131   -1.8680 H   0  0  0  0  0
    6.6659   -0.8946    0.3345 H   0  0  0  0  0
    4.7536    0.7507    0.6787 H   0  0  0  0  0
    8.9864    3.7764    0.9186 H   0  0  0  0  0
   10.2295    1.6340    5.0210 H   0  0  0  0  0
   11.2898   -0.6427    5.3820 H   0  0  0  0  0
    9.7362   -1.1496    6.0430 H   0  0  0  0  0
   12.6977    1.0115    6.6328 H   0  0  0  0  0
   13.3345    1.7995    8.8878 H   0  0  0  0  0
   11.7957    1.4925   10.8004 H   0  0  0  0  0
    8.9167   -0.3580    8.1921 H   0  0  0  0  0
    7.2684   -0.9834   12.7464 H   0  0  0  0  0
    7.0415    0.7586   12.9016 H   0  0  0  0  0
    9.1643    0.9087   14.2487 H   0  0  0  0  0
    9.3885   -0.8245   14.0898 H   0  0  0  0  0
    7.1983   -1.2126   15.3039 H   0  0  0  0  0
    6.9892    0.5362   15.4341 H   0  0  0  0  0
    8.7680    0.4935   18.2839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  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
  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 43  1  0  0  0
  6 44  1  0  0  0
  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
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 58  1  0  0  0
 30 31  3  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256520

>  <PubChem CID>
44448979

>  <Formula>
C26H27ClN6O5

>  <Molecular Weight>
538.989000

>  <IUPAC Name>
6-[3-[[[2-chloro-9-[(1S,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]purin-6-yl]amino]methyl]phenyl]hex-5-ynoic acid

>  <XlogP>
1.9

>  <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)C#CCCCC(=O)O)Cl

>  <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)C#CCCCC(=O)O)Cl

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

>  <InChI Key>
HQMYBQYXNBGGQE-LXILBCFHSA-N

