
 CHEMBL1778623

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.0693    1.7093    1.0739 C   0  0  0  0  0
    2.2388    2.4633   -0.2320 C   0  0  0  0  0
    3.3037    1.8952   -1.1220 N   0  0  0  0  0
    2.9544    2.1174   -2.5596 C   0  0  0  0  0
    3.7737    1.3173   -3.5525 C   0  0  0  0  0
    4.9380    2.1513   -0.6325 S   0  0  0  0  0
    5.0663    1.7937    0.7640 O   0  0  0  0  0
    5.8322    1.5608   -1.6052 O   0  0  0  0  0
    5.1310    3.9189   -0.7348 C   0  0  0  0  0
    4.8389    4.7089    0.3766 C   0  0  0  0  0
    5.0092    6.0973    0.3109 C   0  0  0  0  0
    5.5296    6.7240   -0.8331 C   0  0  0  0  0
    5.8524    5.8861   -1.9255 C   0  0  0  0  0
    5.6529    4.5012   -1.8856 C   0  0  0  0  0
    5.7505    8.1994   -0.9102 C   0  0  0  0  0
    6.2179    8.9934    0.1646 C   0  0  0  0  0
    6.5077   10.3558   -0.0310 C   0  0  0  0  0
    6.2658   10.9735   -1.2546 C   0  0  0  0  0
    5.7381   10.2398   -2.3163 C   0  0  0  0  0
    5.4930    8.8672   -2.1328 C   0  0  0  0  0
    5.4353   10.8939   -3.6415 C   0  0  0  0  0
    6.0847   10.2975   -4.6787 F   0  0  0  0  0
    4.1102   10.8468   -3.9515 F   0  0  0  0  0
    5.7829   12.2109   -3.6904 F   0  0  0  0  0
    6.4195    8.3932    1.3867 O   0  0  0  0  0
    6.2737    9.2453    2.5252 C   0  0  0  0  0
    5.8362    8.4797    3.7583 C   0  0  0  0  0
    5.4895    7.3127    3.8383 O   0  0  0  0  0
    5.8139    9.2679    4.8571 O   0  0  0  0  0
    1.1922    2.0960    1.6083 H   0  0  0  0  0
    2.9188    1.8332    1.7445 H   0  0  0  0  0
    1.9170    0.6408    0.8983 H   0  0  0  0  0
    2.4113    3.5276   -0.0525 H   0  0  0  0  0
    1.2735    2.4093   -0.7509 H   0  0  0  0  0
    2.9876    3.1885   -2.7958 H   0  0  0  0  0
    1.9136    1.7967   -2.6991 H   0  0  0  0  0
    4.7425    1.7859   -3.7444 H   0  0  0  0  0
    3.2566    1.2791   -4.5179 H   0  0  0  0  0
    3.9361    0.2886   -3.2135 H   0  0  0  0  0
    4.4803    4.2608    1.3023 H   0  0  0  0  0
    4.7371    6.6778    1.1906 H   0  0  0  0  0
    6.2938    6.3058   -2.8297 H   0  0  0  0  0
    5.9285    3.8904   -2.7443 H   0  0  0  0  0
    6.9378   10.9614    0.7626 H   0  0  0  0  0
    6.4896   12.0327   -1.3698 H   0  0  0  0  0
    5.0817    8.3077   -2.9750 H   0  0  0  0  0
    5.4955   10.0021    2.3585 H   0  0  0  0  0
    7.2365    9.7086    2.7406 H   0  0  0  0  0
    5.4999    8.6759    5.5723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 46  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1778623

>  <PubChem CID>
11258980

>  <Formula>
C19H20F3NO5S

>  <Molecular Weight>
431.426000

>  <IUPAC Name>
2-[2-[4-(diethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)OCC(=O)O

>  <Isomeric SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H20F3NO5S/c1-3-23(4-2)29(26,27)15-8-5-13(6-9-15)16-11-14(19(20,21)22)7-10-17(16)28-12-18(24)25/h5-11H,3-4,12H2,1-2H3,(H,24,25)

>  <InChI Key>
AJOOJNSIVXELDW-UHFFFAOYSA-N

