
 CHEMBL108552

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.9221    0.8545   -1.4426 C   0  0  0  0  0
    2.4364    0.9730   -1.4032 C   0  0  0  0  0
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   11.1178    0.1710    2.1246 C   0  0  0  0  0
   10.5723   -1.0775    1.4332 C   0  0  0  0  0
    6.3896    2.4364    0.0765 N   0  0  0  0  0
    4.9930    2.3572    0.0951 C   0  0  0  0  0
    4.2929    3.3737    0.1350 O   0  0  0  0  0
    7.0436    3.7386    0.1217 C   0  0  0  0  0
    7.3060    4.1927    1.5594 C   0  0  0  0  0
    7.8883    5.6045    1.5920 C   0  0  0  0  0
    8.2189    6.0443    3.0147 C   0  0  0  0  0
    8.7478    7.4646    3.0155 C   0  0  0  0  0
    9.9577    7.6867    2.9948 O   0  0  0  0  0
    7.7979    8.6182    2.9710 C   0  0  0  0  0
    8.2872    9.8523    2.5127 C   0  0  0  0  0
    7.4501   10.9686    2.4404 C   0  0  0  0  0
    6.1192   10.8533    2.8461 C   0  0  0  0  0
    5.6163    9.6306    3.3006 C   0  0  0  0  0
    6.4573    8.5138    3.3635 C   0  0  0  0  0
    5.0468   12.2652    2.7431 S   0  0  0  0  0
    5.5625   13.1507    1.7195 O   0  0  0  0  0
    3.6776   11.7906    2.7265 O   0  0  0  0  0
    5.2149   13.0439    4.1146 F   0  0  0  0  0
    0.5694    0.8473   -2.4787 H   0  0  0  0  0
    0.4490    1.6971   -0.9282 H   0  0  0  0  0
    0.5887   -0.0722   -0.9643 H   0  0  0  0  0
    2.7422    1.8915   -1.9178 H   0  0  0  0  0
    2.8774    0.1386   -1.9612 H   0  0  0  0  0
    2.6453    0.0635    0.5490 H   0  0  0  0  0
    2.5278    1.8192    0.5874 H   0  0  0  0  0
    7.4576   -1.8514   -0.0478 H   0  0  0  0  0
    9.9287   -1.7814   -0.4832 H   0  0  0  0  0
   10.6875    0.2694   -1.7870 H   0  0  0  0  0
   11.9400   -0.7226   -1.0546 H   0  0  0  0  0
   12.5238    1.5877   -0.7077 H   0  0  0  0  0
   10.9459    1.9778   -0.0478 H   0  0  0  0  0
   13.0686    0.1804    1.2114 H   0  0  0  0  0
   12.5380    1.7580    1.7876 H   0  0  0  0  0
   11.5320   -0.1056    3.1011 H   0  0  0  0  0
   10.3035    0.8797    2.3167 H   0  0  0  0  0
   11.3754   -1.8247    1.3857 H   0  0  0  0  0
    9.7762   -1.5157    2.0479 H   0  0  0  0  0
    6.4063    4.4720   -0.3869 H   0  0  0  0  0
    7.9813    3.6923   -0.4460 H   0  0  0  0  0
    7.9949    3.4922    2.0470 H   0  0  0  0  0
    6.3724    4.1685    2.1345 H   0  0  0  0  0
    7.1751    6.3038    1.1383 H   0  0  0  0  0
    8.7974    5.6461    0.9784 H   0  0  0  0  0
    8.9997    5.3996    3.4371 H   0  0  0  0  0
    7.3618    5.9423    3.6842 H   0  0  0  0  0
    9.3269    9.9454    2.1986 H   0  0  0  0  0
    7.8454   11.9120    2.0663 H   0  0  0  0  0
    4.5758    9.5353    3.6071 H   0  0  0  0  0
    6.0388    7.5826    3.7319 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 28 64  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL108552

>  <PubChem CID>
10481731

>  <Formula>
C25H31FN4O5S

>  <Molecular Weight>
518.604000

>  <IUPAC Name>
4-[5-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)pentanoyl]benzenesulfonyl fluoride

>  <XlogP>
5.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCCC3)N(C1=O)CCCCC(=O)C4=CC=C(C=C4)S(=O)(=O)F

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3CCCCC3)N(C1=O)CCCCC(=O)C4=CC=C(C=C4)S(=O)(=O)F

>  <InChI Std. ID>
InChI=1S/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)

>  <InChI Key>
AHPJUSSESRHGJN-UHFFFAOYSA-N

