
 CHEMBL257573

 79 83  0  0  0  0  0  0  0  0999 V2000
   15.6675   11.1475   12.6388 C   0  0  0  0  0
   15.6481    9.9390   11.7430 C   0  0  0  0  0
   14.8431    9.0261   11.8933 O   0  0  0  0  0
   16.6207    9.9412   10.7716 N   0  0  0  0  0
   16.7723    8.8319    9.8428 C   0  0  0  0  0
   15.7765    8.8933    8.6785 C   0  0  0  0  0
   15.9804   10.0479    7.8159 N   0  0  0  0  0
   16.9947   10.0824    6.8889 C   0  0  0  0  0
   17.8011    9.1712    6.7344 O   0  0  0  0  0
   17.0209   11.3294    6.0325 C   0  0  0  0  0
   15.9875   11.2763    4.9110 C   0  0  0  0  0
   16.2949   10.1930    3.8712 C   0  0  0  0  0
   15.2913   10.2157    2.7991 C   0  0  0  0  0
   14.4395   10.2561    1.9491 C   0  0  0  0  0
   13.3929   10.3423    0.9804 C   0  0  0  0  0
   12.6186   11.5041    0.9057 C   0  0  0  0  0
   11.5777   11.6100   -0.0290 C   0  0  0  0  0
   11.3106   10.5211   -0.8715 C   0  0  0  0  0
   12.0871    9.3621   -0.8008 C   0  0  0  0  0
   13.1307    9.2738    0.1221 C   0  0  0  0  0
   10.7570   12.8726   -0.1226 C   0  0  0  0  0
    9.5714   12.7670    0.6914 N   0  0  0  0  0
    8.3026   12.7982    0.1556 C   0  0  0  0  0
    8.1161   12.9802   -1.1763 N   0  0  0  0  0
    6.8565   13.0135   -1.6492 C   0  0  0  0  0
    5.6944   12.8928   -0.9827 N   0  0  0  0  0
    5.9232   12.7221    0.3282 C   0  0  0  0  0
    7.1523   12.6633    0.9646 C   0  0  0  0  0
    6.9796   12.4892    2.3233 N   0  0  0  0  0
    5.6748   12.4475    2.5014 C   0  0  0  0  0
    4.9906   12.5733    1.3232 N   0  0  0  0  0
    3.5579   12.5679    1.1003 C   0  0  0  0  0
    3.0150   11.1787    0.8391 C   0  0  0  0  0
    3.2264    9.9498    1.6850 C   0  0  0  0  0
    2.0271   10.8346    1.9501 C   0  0  0  0  0
    2.1792   11.9034    3.0158 C   0  0  0  0  0
    2.6653   13.1367    2.2312 C   0  0  0  0  0
    1.5083   13.8141    1.6962 O   0  0  0  0  0
    0.9681   12.1591    3.7136 O   0  0  0  0  0
    0.6633   10.4114    1.5089 C   0  0  0  0  0
    0.2623   10.7038    0.3904 O   0  0  0  0  0
   -0.0656    9.7466    2.4607 N   0  0  0  0  0
   -1.4543    9.4464    2.2279 C   0  0  0  0  0
    6.7124   13.2483   -3.3379 Cl  0  0  0  0  0
   16.1216   12.0067   12.1377 H   0  0  0  0  0
   16.2341   10.9152   13.5443 H   0  0  0  0  0
   14.6408   11.4129   12.9066 H   0  0  0  0  0
   17.2361   10.7368   10.6689 H   0  0  0  0  0
   16.6274    7.8966   10.3949 H   0  0  0  0  0
   17.8055    8.8570    9.4822 H   0  0  0  0  0
   14.7459    8.9458    9.0441 H   0  0  0  0  0
   15.8769    7.9893    8.0676 H   0  0  0  0  0
   15.3879   10.8563    7.9521 H   0  0  0  0  0
   18.0319   11.4571    5.6295 H   0  0  0  0  0
   16.8256   12.1974    6.6735 H   0  0  0  0  0
   15.9629   12.2557    4.4152 H   0  0  0  0  0
   14.9856   11.1134    5.3283 H   0  0  0  0  0
   16.2963    9.2028    4.3398 H   0  0  0  0  0
   17.2929   10.3537    3.4472 H   0  0  0  0  0
   12.8309   12.3337    1.5767 H   0  0  0  0  0
   10.4955   10.5778   -1.5911 H   0  0  0  0  0
   11.8774    8.5272   -1.4648 H   0  0  0  0  0
   13.7303    8.3681    0.1712 H   0  0  0  0  0
   10.5521   13.0943   -1.1769 H   0  0  0  0  0
   11.3529   13.7194    0.2392 H   0  0  0  0  0
    9.6535   12.4946    1.6634 H   0  0  0  0  0
    5.1931   12.3256    3.4629 H   0  0  0  0  0
    3.3844   13.1801    0.2053 H   0  0  0  0  0
    2.7398   11.0274   -0.1993 H   0  0  0  0  0
    3.0521    8.9841    1.2176 H   0  0  0  0  0
    4.0402    9.9263    2.4001 H   0  0  0  0  0
    2.9263   11.5897    3.7525 H   0  0  0  0  0
    3.1716   13.8592    2.8778 H   0  0  0  0  0
    1.1094   13.2549    0.9978 H   0  0  0  0  0
    0.5845   12.9658    3.3095 H   0  0  0  0  0
    0.2381    9.8756    3.4201 H   0  0  0  0  0
   -1.5570    8.8864    1.2944 H   0  0  0  0  0
   -2.0156   10.3820    2.1516 H   0  0  0  0  0
   -1.8304    8.8534    3.0644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 21 22  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 44  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
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 31 32  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
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 35 36  1  0  0  0
 35 40  1  0  0  0
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 37 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL257573

>  <PubChem CID>
44448952

>  <Formula>
C30H35ClN8O5

>  <Molecular Weight>
623.111000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)NCCNC(=O)CCCC#CC1=CC(=CC=C1)CNC2=NC(=NC3=C2N=CN3C4C5CC5(C(C4O)O)C(=O)NC)Cl

>  <Isomeric SMILES>
CC(=O)NCCNC(=O)CCCC#CC1=CC(=CC=C1)CNC2=NC(=NC3=C2N=CN3[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC)Cl

>  <InChI Std. ID>
InChI=1S/C30H35ClN8O5/c1-17(40)33-11-12-34-21(41)10-5-3-4-7-18-8-6-9-19(13-18)15-35-26-22-27(38-29(31)37-26)39(16-36-22)23-20-14-30(20,28(44)32-2)25(43)24(23)42/h6,8-9,13,16,20,23-25,42-43H,3,5,10-12,14-15H2,1-2H3,(H,32,44)(H,33,40)(H,34,41)(H,35,37,38)/t20-,23-,24+,25+,30+/m1/s1

>  <InChI Key>
WKBUSKLONVNTOQ-PXZSTNMRSA-N

