
 CHEMBL87797

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.4652   -1.6610   -2.4314 C   0  0  0  0  0
    3.8148   -0.3092   -2.4072 C   0  0  0  0  0
    4.5893    0.8548   -2.2950 C   0  0  0  0  0
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    6.3852    4.7118   -1.3145 C   0  0  0  0  0
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    3.9081    8.2509   -1.0585 C   0  0  0  0  0
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    3.9000   10.6995   -1.3219 C   0  0  0  0  0
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    5.6481   14.2796   -0.6715 N   0  0  0  0  0
    6.5601   15.0477   -0.0216 C   0  0  0  0  0
    6.7729   14.9776    1.1786 O   0  0  0  0  0
    7.2603   15.9879   -0.7653 N   0  0  0  0  0
    7.3595   16.1675   -2.4004 S   0  0  0  0  0
    6.1034   15.7418   -2.9873 O   0  0  0  0  0
    7.9258   17.4678   -2.6677 O   0  0  0  0  0
    8.5518   14.9929   -2.9969 C   0  0  0  0  0
    8.4534   13.9436   -3.8911 C   0  0  0  0  0
    9.6924   13.2610   -4.0629 C   0  0  0  0  0
   10.6931   13.8115   -3.2933 C   0  0  0  0  0
   10.1336   15.1328   -2.3607 S   0  0  0  0  0
    5.5400   -1.5825   -2.6264 H   0  0  0  0  0
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    4.3248   -2.1615   -1.4685 H   0  0  0  0  0
    5.6704    0.7662   -2.2720 H   0  0  0  0  0
    2.1145    3.1837   -2.3706 H   0  0  0  0  0
    0.7294    1.1342   -2.5307 H   0  0  0  0  0
    1.8032   -1.0925   -2.5514 H   0  0  0  0  0
    6.5143    2.5942   -1.5346 H   0  0  0  0  0
    5.3647    3.1145   -0.2683 H   0  0  0  0  0
    6.8256    4.8807   -2.3053 H   0  0  0  0  0
    7.2131    4.7621   -0.5973 H   0  0  0  0  0
    4.9890    5.7341   -0.0198 H   0  0  0  0  0
    4.5689    5.7672   -1.7655 H   0  0  0  0  0
    3.3166    7.3541   -0.9090 H   0  0  0  0  0
    2.1493    9.4594   -0.9837 H   0  0  0  0  0
    5.8707   11.5270   -1.6913 H   0  0  0  0  0
    7.0590    9.3920   -1.5105 H   0  0  0  0  0
    1.6026   11.0514   -2.6622 H   0  0  0  0  0
    0.1440   13.0029   -2.7924 H   0  0  0  0  0
    0.7856   15.1231   -1.6743 H   0  0  0  0  0
    2.8904   15.2512   -0.4161 H   0  0  0  0  0
    5.2519   12.5009    0.3239 H   0  0  0  0  0
    4.4515   13.8964    0.9941 H   0  0  0  0  0
    5.4241   14.5170   -1.6340 H   0  0  0  0  0
    7.9143   16.5620   -0.2413 H   0  0  0  0  0
    7.5306   13.6874   -4.3992 H   0  0  0  0  0
    9.8432   12.4129   -4.7205 H   0  0  0  0  0
   11.7279   13.5014   -3.2308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
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  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
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 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL87797

>  <PubChem CID>
44320388

>  <Formula>
C28H28N2O5S2

>  <Molecular Weight>
536.661000

>  <IUPAC Name>
1-[[2-[4-[3-(3-methylphenoxy)propoxy]phenyl]phenyl]methyl]-3-thiophen-2-ylsulfonylurea

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)OCCCOC2=CC=C(C=C2)C3=CC=CC=C3CNC(=O)NS(=O)(=O)C4=CC=CS4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OCCCOC2=CC=C(C=C2)C3=CC=CC=C3CNC(=O)NS(=O)(=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C28H28N2O5S2/c1-21-7-4-9-25(19-21)35-17-6-16-34-24-14-12-22(13-15-24)26-10-3-2-8-23(26)20-29-28(31)30-37(32,33)27-11-5-18-36-27/h2-5,7-15,18-19H,6,16-17,20H2,1H3,(H2,29,30,31)

>  <InChI Key>
AXSQIUFBWNPAML-UHFFFAOYSA-N

