
 CHEMBL1834522

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.7774   -1.7619   -0.9704 C   0  0  0  0  0
   -1.7480   -2.6851   -1.1211 C   0  0  0  0  0
   -0.4621   -2.2211   -0.8682 C   0  0  0  0  0
   -0.1454   -0.9240   -0.4729 C   0  0  0  0  0
    1.2868   -0.9017   -0.3770 C   0  0  0  0  0
    1.7216   -2.1832   -0.7087 C   0  0  0  0  0
    0.6552   -2.9804   -0.9848 O   0  0  0  0  0
    3.0633   -2.5748   -0.7666 C   0  0  0  0  0
    4.0362   -1.5985   -0.4995 C   0  0  0  0  0
    3.6220   -0.2961   -0.1467 C   0  0  0  0  0
    2.2646    0.0631   -0.0733 C   0  0  0  0  0
    5.5193   -1.8734   -0.5972 C   0  0  0  0  0
    6.1202   -1.0629   -1.5127 F   0  0  0  0  0
    6.1581   -1.6370    0.5817 F   0  0  0  0  0
    5.8522   -3.1388   -0.9525 F   0  0  0  0  0
    3.3295   -3.9379   -1.1078 C   0  0  0  0  0
    3.5490   -5.0449   -1.3752 N   0  0  0  0  0
   -1.2053   -0.0001   -0.2970 C   0  0  0  0  0
   -2.5145   -0.4506   -0.5638 C   0  0  0  0  0
   -0.9140    1.2689    0.1615 O   0  0  0  0  0
   -1.9556    2.5155   -0.0272 S   0  0  0  0  0
   -1.9761    2.9069   -1.4211 O   0  0  0  0  0
   -3.1735    2.2595    0.7173 O   0  0  0  0  0
   -1.0343    3.7469    0.8887 C   0  0  0  0  0
   -1.7770    5.0854    0.8833 C   0  0  0  0  0
   -1.1915    6.1388    1.8270 C   0  0  0  0  0
    0.1983    6.6030    1.4482 C   0  0  0  0  0
    0.2264    7.0863    0.1900 F   0  0  0  0  0
    0.6176    7.5791    2.2802 F   0  0  0  0  0
    1.0866    5.5891    1.5258 F   0  0  0  0  0
   -3.8039   -2.0668   -1.1662 H   0  0  0  0  0
   -1.9302   -3.7077   -1.4304 H   0  0  0  0  0
    4.3744    0.4667    0.0649 H   0  0  0  0  0
    1.9831    1.0798    0.1879 H   0  0  0  0  0
   -3.3784    0.2003   -0.4557 H   0  0  0  0  0
   -0.0519    3.8310    0.4176 H   0  0  0  0  0
   -0.9228    3.3691    1.9101 H   0  0  0  0  0
   -2.8216    4.9213    1.1772 H   0  0  0  0  0
   -1.8104    5.4823   -0.1387 H   0  0  0  0  0
   -1.1787    5.7492    2.8514 H   0  0  0  0  0
   -1.8591    7.0089    1.8302 H   0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 17  3  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 38  1  0  0  0
 25 39  1  0  0  0
 26 27  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1834522

>  <PubChem CID>
56681835

>  <Formula>
C18H11F6NO4S

>  <Molecular Weight>
451.339000

>  <IUPAC Name>
[6-cyano-7-(trifluoromethyl)dibenzofuran-1-yl] 4,4,4-trifluorobutane-1-sulfonate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC2=C(C3=C(O2)C(=C(C=C3)C(F)(F)F)C#N)C(=C1)OS(=O)(=O)CCCC(F)(F)F

>  <Isomeric SMILES>
C1=CC2=C(C3=C(O2)C(=C(C=C3)C(F)(F)F)C#N)C(=C1)OS(=O)(=O)CCCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H11F6NO4S/c19-17(20,21)7-2-8-30(26,27)29-14-4-1-3-13-15(14)10-5-6-12(18(22,23)24)11(9-25)16(10)28-13/h1,3-6H,2,7-8H2

>  <InChI Key>
APHPCCFKNLGWNG-UHFFFAOYSA-N

