
 CHEMBL313266

 63 66  0  0  0  0  0  0  0  0999 V2000
   -1.5471   -1.7946    1.3277 C   0  0  0  0  0
   -0.8260   -2.9008    1.7733 C   0  0  0  0  0
    0.3802   -3.2425    1.1603 C   0  0  0  0  0
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    6.0506   -1.5532    0.2888 C   0  0  0  0  0
    7.4820   -1.7264   -0.1540 C   0  0  0  0  0
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   11.5507   -2.2524   -1.4598 C   0  0  0  0  0
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   14.2211   -2.4077   -2.3642 C   0  0  0  0  0
   13.4386   -3.5575   -2.2770 C   0  0  0  0  0
   12.1055   -3.5020   -1.8207 C   0  0  0  0  0
   11.3288   -4.8030   -1.7809 C   0  0  0  0  0
   10.3996   -4.9632   -2.9766 C   0  0  0  0  0
    9.9144   -6.6728   -3.1515 S   0  0  0  0  0
   11.0929   -7.4062   -3.5633 O   0  0  0  0  0
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    8.9495   -6.5774   -4.5008 N   0  0  0  0  0
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    8.2727   -9.0064   -4.7360 O   0  0  0  0  0
    6.6482   -7.3491   -3.6988 O   0  0  0  0  0
    6.9284   -7.4500   -6.2180 C   0  0  0  0  0
    5.8772   -8.1145   -6.8221 C   0  0  0  0  0
    5.5792   -7.5964   -8.1155 C   0  0  0  0  0
    6.4133   -6.5548   -8.4562 C   0  0  0  0  0
    7.5483   -6.2126   -7.2230 S   0  0  0  0  0
   -2.4877   -1.5312    1.8041 H   0  0  0  0  0
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    0.9313   -4.1096    1.5183 H   0  0  0  0  0
    0.5084   -0.7606   -1.1706 H   0  0  0  0  0
   -1.6253   -0.1659   -0.0787 H   0  0  0  0  0
    2.1392   -2.5765   -1.6255 H   0  0  0  0  0
    2.3183   -3.9306   -0.5223 H   0  0  0  0  0
    3.4129   -2.4123    1.1777 H   0  0  0  0  0
    3.2297   -1.0445    0.0621 H   0  0  0  0  0
    5.9468   -1.8195    1.3465 H   0  0  0  0  0
    5.7674   -0.4995    0.1872 H   0  0  0  0  0
    7.2371   -0.6174   -1.9953 H   0  0  0  0  0
    9.5570   -0.9265   -2.7353 H   0  0  0  0  0
   10.4055   -3.1600    0.8521 H   0  0  0  0  0
    8.0778   -2.8884    1.5734 H   0  0  0  0  0
   11.9667   -0.1332   -1.2680 H   0  0  0  0  0
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   12.0452   -5.6345   -1.7446 H   0  0  0  0  0
   10.8963   -4.6765   -3.9101 H   0  0  0  0  0
    9.4896   -4.3679   -2.8572 H   0  0  0  0  0
    9.5423   -6.6759   -5.3184 H   0  0  0  0  0
    5.3508   -8.9339   -6.3458 H   0  0  0  0  0
    4.7921   -7.9674   -8.7614 H   0  0  0  0  0
    6.4106   -5.9772   -9.3711 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
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 25 28  1  0  0  0
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 28 29  1  0  0  0
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 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
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 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313266

>  <PubChem CID>
44320294

>  <Formula>
C27H27NO4S4

>  <Molecular Weight>
557.756000

>  <IUPAC Name>
N-[2-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]ethylsulfonyl]thiophene-2-sulfonamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCSCC2=CC=C(C=C2)C3=CC=CC=C3CCS(=O)(=O)NS(=O)(=O)C4=CC=CS4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCSCC2=CC=C(C=C2)C3=CC=CC=C3CCS(=O)(=O)NS(=O)(=O)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C27H27NO4S4/c29-35(30,28-36(31,32)27-11-6-18-34-27)20-17-24-9-4-5-10-26(24)25-14-12-23(13-15-25)21-33-19-16-22-7-2-1-3-8-22/h1-15,18,28H,16-17,19-21H2

>  <InChI Key>
AIYVFZXYZSCMIE-UHFFFAOYSA-N

