
 CHEMBL1834524

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5862    1.7982    0.1170 C   0  0  0  0  0
    1.2227    2.1046   -0.0308 C   0  0  0  0  0
    0.2743    1.0784    0.1304 C   0  0  0  0  0
    0.7310   -0.1929    0.4547 C   0  0  0  0  0
    2.0729   -0.5285    0.6123 C   0  0  0  0  0
    3.0039    0.4948    0.4065 C   0  0  0  0  0
    4.3198    0.1154    0.5276 O   0  0  0  0  0
    5.5071    0.8950   -0.2763 S   0  0  0  0  0
    5.0985    1.1342   -1.6462 O   0  0  0  0  0
    6.0208    1.9599    0.5612 O   0  0  0  0  0
    6.6938   -0.4491   -0.2806 C   0  0  0  0  0
    7.9326   -0.0614   -1.0842 C   0  0  0  0  0
    8.9979   -1.1529   -1.2146 C   0  0  0  0  0
    8.4891   -2.4519   -1.8048 C   0  0  0  0  0
    9.5141   -3.2253   -2.2189 F   0  0  0  0  0
    7.7895   -3.1522   -0.8857 F   0  0  0  0  0
    7.6800   -2.2307   -2.8604 F   0  0  0  0  0
   -0.3113   -1.0564    0.5823 O   0  0  0  0  0
   -1.4520   -0.3566    0.3214 C   0  0  0  0  0
   -1.1452    0.9715    0.0364 C   0  0  0  0  0
   -2.1998    1.8518   -0.2674 C   0  0  0  0  0
   -3.5149    1.3604   -0.2805 C   0  0  0  0  0
   -3.8023    0.0135    0.0091 C   0  0  0  0  0
   -2.7508   -0.8671    0.3240 C   0  0  0  0  0
   -2.9315   -2.2494    0.6409 C   0  0  0  0  0
   -3.1093   -3.3639    0.8969 N   0  0  0  0  0
   -5.2257   -0.4885   -0.0214 C   0  0  0  0  0
   -5.4041   -1.4894   -0.9233 F   0  0  0  0  0
   -5.6323   -0.9716    1.1818 F   0  0  0  0  0
   -6.1269    0.4764   -0.3570 F   0  0  0  0  0
    3.3040    2.6061   -0.0110 H   0  0  0  0  0
    0.9153    3.1172   -0.2770 H   0  0  0  0  0
    2.3710   -1.5413    0.8551 H   0  0  0  0  0
    6.1847   -1.3088   -0.7253 H   0  0  0  0  0
    6.9495   -0.6727    0.7593 H   0  0  0  0  0
    8.3965    0.8224   -0.6286 H   0  0  0  0  0
    7.6288    0.2465   -2.0926 H   0  0  0  0  0
    9.4395   -1.3555   -0.2319 H   0  0  0  0  0
    9.8053   -0.7678   -1.8484 H   0  0  0  0  0
   -2.0026    2.8959   -0.4987 H   0  0  0  0  0
   -4.3243    2.0503   -0.5260 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 20  1  0  0  0
  3  4  2  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  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 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  3  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>
CHEMBL1834524

>  <PubChem CID>
46869263

>  <Formula>
C18H11F6NO4S

>  <Molecular Weight>
451.339000

>  <IUPAC Name>
[6-cyano-7-(trifluoromethyl)dibenzofuran-3-yl] 4,4,4-trifluorobutane-1-sulfonate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC2=C(C=C1OS(=O)(=O)CCCC(F)(F)F)OC3=C2C=CC(=C3C#N)C(F)(F)F

>  <Isomeric SMILES>
C1=CC2=C(C=C1OS(=O)(=O)CCCC(F)(F)F)OC3=C2C=CC(=C3C#N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H11F6NO4S/c19-17(20,21)6-1-7-30(26,27)29-10-2-3-11-12-4-5-14(18(22,23)24)13(9-25)16(12)28-15(11)8-10/h2-5,8H,1,6-7H2

>  <InChI Key>
CBZVDIYCYHLKDD-UHFFFAOYSA-N

