
 CHEMBL256312

 74 78  0  0  0  0  0  0  0  0999 V2000
    6.3919    3.8946   -5.7112 C   0  0  0  0  0
    7.0603    3.8566   -4.4372 N   0  0  0  0  0
    7.4227    2.6725   -3.8551 C   0  0  0  0  0
    7.2760    1.5611   -4.3417 O   0  0  0  0  0
    8.1000    2.8198   -2.5397 C   0  0  0  0  0
    7.3825    3.4462   -1.3628 C   0  0  0  0  0
    7.5958    1.9539   -1.3930 C   0  0  0  0  0
    8.7719    1.1633   -0.8573 C   0  0  0  0  0
    9.9366    1.4005   -1.8526 C   0  0  0  0  0
    9.6110    2.7354   -2.5488 C   0  0  0  0  0
   10.1761    3.8293   -1.8225 O   0  0  0  0  0
   11.2289    1.4578   -1.2521 O   0  0  0  0  0
    9.0566    1.3536    0.5526 N   0  0  0  0  0
    9.3641    2.5118    1.2141 C   0  0  0  0  0
    9.5063    2.3245    2.5111 N   0  0  0  0  0
    9.3413    0.9687    2.6903 C   0  0  0  0  0
    9.0979    0.3413    1.4804 C   0  0  0  0  0
    8.9307   -0.9753    1.2736 N   0  0  0  0  0
    9.0317   -1.6497    2.4352 C   0  0  0  0  0
    9.2453   -1.1825    3.6804 N   0  0  0  0  0
    9.3878    0.1558    3.8431 C   0  0  0  0  0
    9.5525    0.7192    5.1102 N   0  0  0  0  0
   10.1790   -0.1222    6.1139 C   0  0  0  0  0
   10.1723    0.5216    7.4895 C   0  0  0  0  0
   10.2065   -0.3050    8.6269 C   0  0  0  0  0
   10.2241    0.2399    9.9138 C   0  0  0  0  0
   10.2113    1.6227   10.0862 C   0  0  0  0  0
   10.1896    2.4587    8.9710 C   0  0  0  0  0
   10.1855    1.9124    7.6838 C   0  0  0  0  0
   10.1319    3.8783    9.1348 C   0  0  0  0  0
   10.0255    5.0665    9.2670 C   0  0  0  0  0
    9.8314    6.5107    9.4515 C   0  0  0  0  0
    9.0078    6.7780   10.7088 C   0  0  0  0  0
    8.7771    8.2700   10.9323 C   0  0  0  0  0
    7.9946    8.5297   12.2059 C   0  0  0  0  0
    7.6457    7.6473   12.9807 O   0  0  0  0  0
    7.7240    9.8656   12.4089 N   0  0  0  0  0
    7.0033   10.3235   13.5833 C   0  0  0  0  0
    7.9210   10.4860   14.8040 C   0  0  0  0  0
    7.2114   11.0480   15.9528 N   0  0  0  0  0
    8.8906   -3.3510    2.3055 Cl  0  0  0  0  0
    5.3376    3.6487   -5.5614 H   0  0  0  0  0
    6.8409    3.1684   -6.3945 H   0  0  0  0  0
    6.4837    4.9015   -6.1246 H   0  0  0  0  0
    7.2079    4.7189   -3.9271 H   0  0  0  0  0
    6.3673    3.8051   -1.5091 H   0  0  0  0  0
    7.9440    4.0821   -0.6927 H   0  0  0  0  0
    6.7194    1.3325   -1.5468 H   0  0  0  0  0
    8.4972    0.1050   -0.9617 H   0  0  0  0  0
    9.9182    0.5935   -2.5973 H   0  0  0  0  0
   10.0340    2.7598   -3.5586 H   0  0  0  0  0
   11.0024    3.4805   -1.4282 H   0  0  0  0  0
   11.8575    1.0408   -1.8704 H   0  0  0  0  0
    9.4759    3.4657    0.7178 H   0  0  0  0  0
    9.9413    1.6525    5.0069 H   0  0  0  0  0
   11.2189   -0.3351    5.8377 H   0  0  0  0  0
    9.6381   -1.0743    6.1895 H   0  0  0  0  0
   10.2090   -1.3881    8.5165 H   0  0  0  0  0
   10.2378   -0.4143   10.7818 H   0  0  0  0  0
   10.2084    2.0422   11.0892 H   0  0  0  0  0
   10.1708    2.5928    6.8375 H   0  0  0  0  0
    9.3210    6.9269    8.5749 H   0  0  0  0  0
   10.8047    7.0086    9.5264 H   0  0  0  0  0
    9.5166    6.3471   11.5813 H   0  0  0  0  0
    8.0393    6.2649   10.6352 H   0  0  0  0  0
    8.2199    8.6934   10.0884 H   0  0  0  0  0
    9.7382    8.7915   11.0088 H   0  0  0  0  0
    8.1032   10.5535   11.7721 H   0  0  0  0  0
    6.1994    9.6126   13.8072 H   0  0  0  0  0
    6.5449   11.2821   13.3175 H   0  0  0  0  0
    8.7621   11.1417   14.5498 H   0  0  0  0  0
    8.3460    9.5159   15.0840 H   0  0  0  0  0
    6.8989   11.9944   15.7436 H   0  0  0  0  0
    7.8538   11.1217   16.7407 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
 10 11  1  0  0  0
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 11 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 54  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 41  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 61  1  0  0  0
 30 31  3  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
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 34 67  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 39 40  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256312

>  <PubChem CID>
44448951

>  <Formula>
C28H33ClN8O4

>  <Molecular Weight>
581.074000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[6-[[3-[6-(2-aminoethylamino)-6-oxohex-1-ynyl]phenyl]methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C28H33ClN8O4/c1-31-26(41)28-13-18(28)21(22(39)23(28)40)37-15-34-20-24(35-27(29)36-25(20)37)33-14-17-8-5-7-16(12-17)6-3-2-4-9-19(38)32-11-10-30/h5,7-8,12,15,18,21-23,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,21-,22+,23+,28+/m1/s1

>  <InChI Key>
KLKGDSNZDPZCMZ-SGDVHKFBSA-N

