
 CHEMBL1643598

 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.6448    1.7077   -1.8603 C   0  0  0  0  0
   -1.4505    2.9724   -1.0277 C   0  0  0  0  0
   -1.1095    2.6267    0.4192 C   0  0  0  0  0
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   -0.8692    4.5568   -2.6962 O   0  0  0  0  0
    0.8479    3.8117   -1.3188 N   0  0  0  0  0
    1.9142    4.4791   -1.8734 C   0  0  0  0  0
    3.0559    4.6137   -1.2339 N   0  0  0  0  0
    3.9392    5.3796   -1.9943 C   0  0  0  0  0
    3.4626    5.6921   -3.2535 C   0  0  0  0  0
    1.8722    5.1096   -3.4526 S   0  0  0  0  0
    5.2750    5.7615   -1.4209 C   0  0  0  0  0
    5.3434    7.2165   -1.1411 N   0  0  0  0  0
    6.3288    8.0829   -1.8423 C   0  0  0  0  0
    7.7356    7.4860   -1.9508 C   0  0  0  0  0
    8.0137    7.2928   -3.4434 C   0  0  0  0  0
    6.6686    7.4046   -4.1400 C   0  0  0  0  0
    5.8895    8.3812   -3.2761 C   0  0  0  0  0
    4.7331    7.7453    0.3581 S   0  0  0  0  0
    5.0695    6.7508    1.3552 O   0  0  0  0  0
    5.0725    9.1389    0.5536 O   0  0  0  0  0
    2.9768    7.7108    0.0961 C   0  0  0  0  0
    2.1574    6.9208    0.9021 C   0  0  0  0  0
    0.7871    6.8753    0.6399 C   0  0  0  0  0
    0.2411    7.5977   -0.4265 C   0  0  0  0  0
    1.0645    8.4188   -1.2004 C   0  0  0  0  0
    2.4344    8.4821   -0.9367 C   0  0  0  0  0
   -1.1055    7.4343   -0.6046 O   0  0  0  0  0
   -1.6029    7.7576   -1.9003 C   0  0  0  0  0
   -1.9795    1.9601   -2.8732 H   0  0  0  0  0
   -2.4006    1.0545   -1.4124 H   0  0  0  0  0
   -0.7110    1.1435   -1.9554 H   0  0  0  0  0
   -2.3981    3.5237   -1.0030 H   0  0  0  0  0
   -0.2481    1.9534    0.4849 H   0  0  0  0  0
   -1.9554    2.1210    0.8982 H   0  0  0  0  0
   -0.8842    3.5281    0.9982 H   0  0  0  0  0
    1.0652    3.4209   -0.4157 H   0  0  0  0  0
    3.9408    6.2409   -4.0476 H   0  0  0  0  0
    6.0498    5.4501   -2.1261 H   0  0  0  0  0
    5.4742    5.1838   -0.5116 H   0  0  0  0  0
    6.4079    9.0437   -1.3255 H   0  0  0  0  0
    7.8568    6.5525   -1.3934 H   0  0  0  0  0
    8.4752    8.1845   -1.5402 H   0  0  0  0  0
    8.6831    8.0834   -3.8024 H   0  0  0  0  0
    8.4970    6.3326   -3.6482 H   0  0  0  0  0
    6.7634    7.7561   -5.1718 H   0  0  0  0  0
    6.1843    6.4256   -4.1723 H   0  0  0  0  0
    6.1911    9.4031   -3.5401 H   0  0  0  0  0
    4.8089    8.3181   -3.4284 H   0  0  0  0  0
    2.5750    6.3262    1.7103 H   0  0  0  0  0
    0.1409    6.2519    1.2520 H   0  0  0  0  0
    0.6680    9.0195   -2.0123 H   0  0  0  0  0
    3.0734    9.1190   -1.5430 H   0  0  0  0  0
   -2.6354    7.4008   -1.9609 H   0  0  0  0  0
   -1.0291    7.2613   -2.6900 H   0  0  0  0  0
   -1.6160    8.8417   -2.0517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
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 18 49  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1643598

>  <PubChem CID>
53320648

>  <Formula>
C20H27N3O4S2

>  <Molecular Weight>
437.573000

>  <IUPAC Name>
N-[4-[[cyclopentyl-(4-methoxyphenyl)sulfonylamino]methyl]-1,3-thiazol-2-yl]-2-methylpropanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C(=O)NC1=NC(=CS1)CN(C2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC(C)C(=O)NC1=NC(=CS1)CN(C2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C20H27N3O4S2/c1-14(2)19(24)22-20-21-15(13-28-20)12-23(16-6-4-5-7-16)29(25,26)18-10-8-17(27-3)9-11-18/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,21,22,24)

>  <InChI Key>
AEDDFKRHXDAVJV-UHFFFAOYSA-N

