
 CHEMBL480340

 71 73  0  0  0  0  0  0  0  0999 V2000
   13.2358    8.9182   -3.4475 C   0  0  0  0  0
   12.6467    7.6588   -4.0643 C   0  0  0  0  0
   11.8179    6.8888   -3.0442 C   0  0  0  0  0
   11.1983    5.6254   -3.6327 C   0  0  0  0  0
   10.4323    4.9703   -2.6112 O   0  0  0  0  0
   11.0977    4.0738   -1.8462 C   0  0  0  0  0
   12.2512    3.7184   -2.0229 O   0  0  0  0  0
   10.3933    3.5992   -0.7539 N   0  0  0  0  0
    8.9083    4.1117   -0.2529 S   0  0  0  0  0
    7.9728    3.9220   -1.3381 O   0  0  0  0  0
    8.6930    3.4891    1.0363 O   0  0  0  0  0
    8.8973    5.8667    0.1051 C   0  0  0  0  0
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    8.5247    8.1434    0.4292 C   0  0  0  0  0
    9.9007    8.1064    0.4843 C   0  0  0  0  0
   10.4586    6.5029    0.4463 S   0  0  0  0  0
   10.8677    9.2563    0.5287 C   0  0  0  0  0
   11.1507    9.8024    1.9383 C   0  0  0  0  0
   11.9442    8.8177    2.8004 C   0  0  0  0  0
   11.9335   11.1153    1.8218 C   0  0  0  0  0
    6.4566    6.6215    0.1007 C   0  0  0  0  0
    5.8549    5.3969    0.4156 C   0  0  0  0  0
    4.4688    5.2252    0.3480 C   0  0  0  0  0
    3.6405    6.3123    0.0811 C   0  0  0  0  0
    4.2122    7.5338   -0.2730 C   0  0  0  0  0
    5.6069    7.6801   -0.2750 C   0  0  0  0  0
    2.1634    6.1845    0.1286 C   0  0  0  0  0
    1.5284    6.6797   -0.8011 O   0  0  0  0  0
    1.5588    5.5122    1.1984 N   0  0  0  0  0
    0.1180    5.3301    1.1275 C   0  0  0  0  0
    2.1761    5.2785    2.5105 C   0  0  0  0  0
    1.8872    6.3598    3.5238 C   0  0  0  0  0
    0.8254    6.2212    4.4288 C   0  0  0  0  0
    0.5784    7.2049    5.3869 C   0  0  0  0  0
    1.3892    8.3364    5.4504 C   0  0  0  0  0
    2.4439    8.4887    4.5527 C   0  0  0  0  0
    2.6905    7.5078    3.5913 C   0  0  0  0  0
   13.8451    9.4524   -4.1827 H   0  0  0  0  0
   13.8718    8.6751   -2.5900 H   0  0  0  0  0
   12.4447    9.5934   -3.1051 H   0  0  0  0  0
   13.4589    7.0249   -4.4378 H   0  0  0  0  0
   12.0236    7.9331   -4.9230 H   0  0  0  0  0
   11.0183    7.5289   -2.6506 H   0  0  0  0  0
   12.4432    6.6245   -2.1825 H   0  0  0  0  0
   11.9551    4.9577   -4.0602 H   0  0  0  0  0
   10.5031    5.8847   -4.4381 H   0  0  0  0  0
   10.8749    2.9770   -0.1177 H   0  0  0  0  0
    7.9759    9.0753    0.5043 H   0  0  0  0  0
   10.4433   10.0620   -0.0866 H   0  0  0  0  0
   11.8093    8.9774    0.0369 H   0  0  0  0  0
   10.2020   10.0176    2.4460 H   0  0  0  0  0
   12.8585    8.4913    2.2928 H   0  0  0  0  0
   11.3495    7.9317    3.0409 H   0  0  0  0  0
   12.2347    9.2783    3.7509 H   0  0  0  0  0
   12.8911   10.9619    1.3115 H   0  0  0  0  0
   12.1412   11.5375    2.8106 H   0  0  0  0  0
   11.3642   11.8599    1.2552 H   0  0  0  0  0
    6.4259    4.5378    0.7447 H   0  0  0  0  0
    4.0464    4.2426    0.5446 H   0  0  0  0  0
    3.5761    8.3755   -0.5408 H   0  0  0  0  0
    6.0091    8.6476   -0.5651 H   0  0  0  0  0
   -0.2236    5.2789    0.0895 H   0  0  0  0  0
   -0.3777    6.1709    1.6204 H   0  0  0  0  0
   -0.1535    4.3934    1.6239 H   0  0  0  0  0
    3.2594    5.1818    2.4463 H   0  0  0  0  0
    1.8236    4.3069    2.8791 H   0  0  0  0  0
    0.1875    5.3409    4.3964 H   0  0  0  0  0
   -0.2450    7.0867    6.0862 H   0  0  0  0  0
    1.1989    9.0998    6.2000 H   0  0  0  0  0
    3.0773    9.3706    4.6032 H   0  0  0  0  0
    3.5232    7.6391    2.9041 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  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
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 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
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 36 37  2  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL480340

>  <PubChem CID>
44567781

>  <Formula>
C28H34N2O5S2

>  <Molecular Weight>
542.709000

>  <IUPAC Name>
butyl N-[3-[4-[benzyl(methyl)carbamoyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)N(C)CC3=CC=CC=C3

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)N(C)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H34N2O5S2/c1-5-6-16-35-28(32)29-37(33,34)27-25(18-24(36-27)17-20(2)3)22-12-14-23(15-13-22)26(31)30(4)19-21-10-8-7-9-11-21/h7-15,18,20H,5-6,16-17,19H2,1-4H3,(H,29,32)

>  <InChI Key>
JDGFJUYAUVWFQX-UHFFFAOYSA-N

