
 MLS000094175

 42 44  0  0  0  0  0  0  0  0999 V2000
    6.3551    5.3514    6.2441 C   0  0  0  0  0
    7.0747    6.0952    5.1303 C   0  0  0  0  0
    6.4325    5.8665    3.7939 C   0  0  0  0  0
    5.4477    6.6153    3.1824 C   0  0  0  0  0
    5.1237    6.1211    1.8875 C   0  0  0  0  0
    5.8699    5.0097    1.5448 C   0  0  0  0  0
    6.9090    4.5421    2.8170 S   0  0  0  0  0
    5.8912    4.0276    0.0649 S   0  0  0  0  0
    4.7980    3.0932    0.2177 O   0  0  0  0  0
    5.9198    4.9836   -1.0200 O   0  0  0  0  0
    7.2988    3.1043   -0.0368 N   0  0  0  0  0
    8.5620    3.8267   -0.3100 C   0  0  0  0  0
    9.7314    2.9505    0.1389 C   0  0  0  0  0
   11.0224    3.6967    0.1820 C   0  0  0  0  0
   11.7181    4.0614    1.3161 C   0  0  0  0  0
   13.1569    4.8778    0.8868 S   0  0  0  0  0
   12.7715    4.6837   -0.7860 C   0  0  0  0  0
   11.6202    4.0736   -1.0080 N   0  0  0  0  0
   13.6543    5.2059   -1.8452 C   0  0  0  0  0
   15.0342    5.4001   -1.6640 C   0  0  0  0  0
   15.8317    5.8945   -2.7005 C   0  0  0  0  0
   15.2640    6.1993   -3.9353 C   0  0  0  0  0
   13.9004    6.0045   -4.1377 C   0  0  0  0  0
   13.1047    5.5087   -3.1012 C   0  0  0  0  0
    6.8398    5.5513    7.2053 H   0  0  0  0  0
    6.3706    4.2694    6.0760 H   0  0  0  0  0
    5.3087    5.6657    6.3196 H   0  0  0  0  0
    8.1285    5.7917    5.1061 H   0  0  0  0  0
    7.0684    7.1696    5.3541 H   0  0  0  0  0
    4.9900    7.4868    3.6367 H   0  0  0  0  0
    4.3879    6.5589    1.2234 H   0  0  0  0  0
    7.1320    2.3130   -0.6604 H   0  0  0  0  0
    8.5818    4.7801    0.2282 H   0  0  0  0  0
    8.6350    4.0388   -1.3824 H   0  0  0  0  0
    9.8312    2.0930   -0.5381 H   0  0  0  0  0
    9.5231    2.5317    1.1320 H   0  0  0  0  0
   11.4590    3.8865    2.3508 H   0  0  0  0  0
   15.5164    5.1591   -0.7204 H   0  0  0  0  0
   16.8979    6.0366   -2.5440 H   0  0  0  0  0
   15.8854    6.5836   -4.7414 H   0  0  0  0  0
   13.4535    6.2371   -5.1002 H   0  0  0  0  0
   12.0402    5.3593   -3.2785 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
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 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
MLS000094175

>  <PubChem CID>
3239280

>  <Formula>
C17H18N2O2S3

>  <Molecular Weight>
378.523000

>  <IUPAC Name>
5-ethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-2-sulfonamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=C(S1)S(=O)(=O)NCCC2=CSC(=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCC1=CC=C(S1)S(=O)(=O)NCCC2=CSC(=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H18N2O2S3/c1-2-15-8-9-16(23-15)24(20,21)18-11-10-14-12-22-17(19-14)13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3

>  <InChI Key>
AIJBMSNYDXEQQX-UHFFFAOYSA-N

