
 CHEMBL2207780

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.3134    0.3956   -4.4239 C   0  0  0  0  0
    4.5251    1.0372   -3.7686 C   0  0  0  0  0
    4.2077    1.5408   -2.3598 C   0  0  0  0  0
    5.4382    2.1988   -1.7281 C   0  0  0  0  0
    5.1795    2.6805   -0.3590 N   0  0  0  0  0
    4.6453    3.9576   -0.0876 C   0  0  0  0  0
    4.3227    4.4643    1.0818 N   0  0  0  0  0
    3.8579    5.7578    1.0063 N   0  0  0  0  0
    3.8362    6.2192   -0.2277 C   0  0  0  0  0
    4.3618    5.0580   -1.3810 S   0  0  0  0  0
    3.4563    7.5961   -0.5865 C   0  0  0  0  0
    3.3733    8.5564    0.4366 C   0  0  0  0  0
    3.0373    9.8849    0.1627 C   0  0  0  0  0
    2.7649   10.2895   -1.1477 C   0  0  0  0  0
    2.8314    9.3384   -2.1738 C   0  0  0  0  0
    3.1725    8.0083   -1.8973 C   0  0  0  0  0
    2.3910   11.7263   -1.4470 C   0  0  0  0  0
    1.0203   11.8745   -1.9601 N   0  0  0  0  0
   -0.0190   11.5000   -0.9908 C   0  0  0  0  0
   -0.2009   12.5016    0.1542 C   0  0  0  0  0
   -0.3606   13.9464   -0.3302 C   0  0  0  0  0
    0.6722   14.3003   -1.4036 C   0  0  0  0  0
    0.7709   13.2221   -2.4856 C   0  0  0  0  0
   -1.7490   14.3023   -0.8190 C   0  0  0  0  0
   -2.1631   15.4407   -0.9746 O   0  0  0  0  0
   -2.5297   13.2605   -1.1418 O   0  0  0  0  0
    5.3532    1.8577    0.7743 C   0  0  0  0  0
    5.0423    2.1209    1.9338 O   0  0  0  0  0
    5.9121    0.5016    0.6206 C   0  0  0  0  0
    5.1221   -0.5916    0.9980 C   0  0  0  0  0
    5.6514   -1.8822    0.9463 C   0  0  0  0  0
    6.9695   -2.0806    0.5302 C   0  0  0  0  0
    7.7655   -0.9875    0.1823 C   0  0  0  0  0
    7.2387    0.3002    0.2478 C   0  0  0  0  0
    8.0261    1.3371   -0.0729 F   0  0  0  0  0
    3.5711    0.0372   -5.4256 H   0  0  0  0  0
    2.4937    1.1144   -4.5213 H   0  0  0  0  0
    2.9564   -0.4579   -3.8390 H   0  0  0  0  0
    4.8711    1.8698   -4.3923 H   0  0  0  0  0
    5.3396    0.3045   -3.7259 H   0  0  0  0  0
    3.8708    0.7041   -1.7364 H   0  0  0  0  0
    3.3761    2.2537   -2.4016 H   0  0  0  0  0
    5.8073    3.0211   -2.3507 H   0  0  0  0  0
    6.2548    1.4768   -1.7301 H   0  0  0  0  0
    3.5764    8.2723    1.4691 H   0  0  0  0  0
    2.9832   10.5956    0.9842 H   0  0  0  0  0
    2.6028    9.6325   -3.1968 H   0  0  0  0  0
    3.1983    7.3091   -2.7289 H   0  0  0  0  0
    3.1061   12.0801   -2.2023 H   0  0  0  0  0
    2.5639   12.3475   -0.5601 H   0  0  0  0  0
    0.1696   10.5047   -0.5722 H   0  0  0  0  0
   -0.9622   11.3858   -1.5374 H   0  0  0  0  0
   -1.0622   12.2032    0.7643 H   0  0  0  0  0
    0.6728   12.4488    0.8161 H   0  0  0  0  0
   -0.2016   14.5958    0.5419 H   0  0  0  0  0
    0.4262   15.2587   -1.8774 H   0  0  0  0  0
    1.6515   14.4371   -0.9291 H   0  0  0  0  0
   -0.1616   13.2039   -3.0645 H   0  0  0  0  0
    1.5509   13.4962   -3.2067 H   0  0  0  0  0
   -3.3542   13.6730   -1.4753 H   0  0  0  0  0
    4.1076   -0.4322    1.3583 H   0  0  0  0  0
    5.0419   -2.7304    1.2505 H   0  0  0  0  0
    7.3822   -3.0865    0.4975 H   0  0  0  0  0
    8.7971   -1.1312   -0.1245 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  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
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 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 60  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207780

>  <PubChem CID>
45377937

>  <Formula>
C26H29FN4O3S

>  <Molecular Weight>
496.601000

>  <IUPAC Name>
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN(C1=NN=C(S1)C2=CC=C(C=C2)CN3CCC(CC3)C(=O)O)C(=O)C4=CC=CC=C4F

>  <Isomeric SMILES>
CCCCN(C1=NN=C(S1)C2=CC=C(C=C2)CN3CCC(CC3)C(=O)O)C(=O)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C26H29FN4O3S/c1-2-3-14-31(24(32)21-6-4-5-7-22(21)27)26-29-28-23(35-26)19-10-8-18(9-11-19)17-30-15-12-20(13-16-30)25(33)34/h4-11,20H,2-3,12-17H2,1H3,(H,33,34)

>  <InChI Key>
AUALREYQFIXVCC-UHFFFAOYSA-N

