
 CHEMBL258421

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.8102   -0.8469    1.1278 C   0  0  0  0  0
    2.4522    0.0161   -0.0766 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    4.4714    1.4328    0.0000 C   0  0  0  0  0
    5.6615    1.4328    0.0000 C   0  0  0  0  0
    7.0798    1.5766   -0.0205 C   0  0  0  0  0
    7.5208    2.8523   -0.0245 N   0  0  0  0  0
    8.8619    2.8850   -0.0269 C   0  0  0  0  0
    9.7258    1.8044   -0.0235 C   0  0  0  0  0
    9.1461    0.5177   -0.0507 C   0  0  0  0  0
    7.7907    0.4333   -0.0389 N   0  0  0  0  0
    9.9277   -0.6254   -0.1199 N   0  0  0  0  0
    9.3797   -1.8862    0.3248 C   0  0  0  0  0
    9.3339   -2.8511   -0.8354 C   0  0  0  0  0
    8.2139   -2.8844   -1.6815 C   0  0  0  0  0
    8.1746   -3.7678   -2.7595 C   0  0  0  0  0
    9.2479   -4.6189   -3.0155 C   0  0  0  0  0
   10.3725   -4.5816   -2.1912 C   0  0  0  0  0
   10.4171   -3.6996   -1.1091 C   0  0  0  0  0
    6.7909   -3.8104   -3.7824 Cl  0  0  0  0  0
   11.0378    2.2349    0.0083 N   0  0  0  0  0
   10.9624    3.5514    0.0223 C   0  0  0  0  0
    9.6677    3.9923   -0.0531 N   0  0  0  0  0
    9.1828    5.3559   -0.1495 C   0  0  0  0  0
   10.0091    6.2943   -1.0126 C   0  0  0  0  0
    9.4052    7.4272   -1.7987 C   0  0  0  0  0
    9.9106    7.6864   -0.3953 C   0  0  0  0  0
    8.9349    7.5700    0.7697 C   0  0  0  0  0
    9.0720    6.0942    1.2040 C   0  0  0  0  0
   10.2406    5.9582    2.0321 O   0  0  0  0  0
    9.2403    8.4689    1.8246 O   0  0  0  0  0
   11.2094    8.3797   -0.1698 C   0  0  0  0  0
   12.1041    7.7850    0.4155 O   0  0  0  0  0
   11.2578    9.6616   -0.6473 N   0  0  0  0  0
   12.3989   10.5078   -0.4144 C   0  0  0  0  0
    2.3108   -1.8185    1.0563 H   0  0  0  0  0
    2.4954   -0.3705    2.0615 H   0  0  0  0  0
    3.8876   -1.0330    1.1819 H   0  0  0  0  0
    1.3599    0.0846   -0.1441 H   0  0  0  0  0
    2.7982   -0.4831   -0.9900 H   0  0  0  0  0
    2.6491    1.9330    0.8991 H   0  0  0  0  0
    2.6576    2.0080   -0.8568 H   0  0  0  0  0
   10.9102   -0.4516    0.0636 H   0  0  0  0  0
    8.3833   -1.8054    0.7775 H   0  0  0  0  0
   10.0210   -2.2962    1.1149 H   0  0  0  0  0
    7.3791   -2.2107   -1.4979 H   0  0  0  0  0
    9.2178   -5.3059   -3.8567 H   0  0  0  0  0
   11.2171   -5.2352   -2.3942 H   0  0  0  0  0
   11.3052   -3.6723   -0.4814 H   0  0  0  0  0
   11.8122    4.2207    0.0765 H   0  0  0  0  0
    8.1851    5.3039   -0.6065 H   0  0  0  0  0
   10.9785    5.9264   -1.3200 H   0  0  0  0  0
    9.9808    7.8177   -2.6340 H   0  0  0  0  0
    8.3369    7.4278   -1.9828 H   0  0  0  0  0
    7.9163    7.7821    0.4244 H   0  0  0  0  0
    8.2153    5.7591    1.7975 H   0  0  0  0  0
   11.0187    6.3324    1.5655 H   0  0  0  0  0
    9.7503    7.9605    2.4881 H   0  0  0  0  0
   10.3846   10.0956   -0.9176 H   0  0  0  0  0
   13.3237    9.9416   -0.5523 H   0  0  0  0  0
   12.3524   10.8878    0.6096 H   0  0  0  0  0
   12.3617   11.3413   -1.1201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
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 21 22  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
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 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258421

>  <PubChem CID>
44449034

>  <Formula>
C25H27ClN6O3

>  <Molecular Weight>
494.980000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-pent-1-ynylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC#CC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)Cl)N=CN2C4C5CC5(C(C4O)O)C(=O)NC

>  <Isomeric SMILES>
CCCC#CC1=NC2=C(C(=N1)NCC3=CC(=CC=C3)Cl)N=CN2[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C25H27ClN6O3/c1-3-4-5-9-17-30-22(28-12-14-7-6-8-15(26)10-14)18-23(31-17)32(13-29-18)19-16-11-25(16,24(35)27-2)21(34)20(19)33/h6-8,10,13,16,19-21,33-34H,3-4,11-12H2,1-2H3,(H,27,35)(H,28,30,31)/t16-,19-,20+,21+,25+/m1/s1

>  <InChI Key>
XISXDNOGOLBYIS-YZSDQEEOSA-N

