
 CHEMBL1917592

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.5117    2.8287   -4.3365 C   0  0  0  0  0
    4.6396    2.8472   -3.3175 C   0  0  0  0  0
    4.0987    2.7715   -1.8959 C   0  0  0  0  0
    5.3776    2.7443   -0.6552 S   0  0  0  0  0
    4.7496    2.8371    0.6486 O   0  0  0  0  0
    6.2774    1.6481   -0.9637 O   0  0  0  0  0
    6.2784    4.2601   -0.8867 C   0  0  0  0  0
    5.6221    5.4808   -0.6862 C   0  0  0  0  0
    6.3269    6.6727   -0.8703 C   0  0  0  0  0
    7.6741    6.6287   -1.2392 C   0  0  0  0  0
    8.3283    5.4121   -1.4233 C   0  0  0  0  0
    7.6306    4.2179   -1.2450 C   0  0  0  0  0
    8.3687    7.7631   -1.4155 F   0  0  0  0  0
    5.6763    7.9286   -0.6559 C   0  0  0  0  0
    5.1606    8.9887   -0.4377 C   0  0  0  0  0
    4.5912   10.2665   -0.1185 C   0  0  0  0  0
    3.2452   10.3939    0.2687 C   0  0  0  0  0
    2.7607   11.6513    0.6486 C   0  0  0  0  0
    3.5945   12.7730    0.5984 C   0  0  0  0  0
    4.9147   12.6410    0.1757 C   0  0  0  0  0
    5.4193   11.3933   -0.1769 C   0  0  0  0  0
    5.9303   14.0275    0.1027 Cl  0  0  0  0  0
    2.4912    9.2483    0.2696 O   0  0  0  0  0
    1.0780    9.4099    0.2344 C   0  0  0  0  0
    0.4103    8.1248   -0.2199 C   0  0  0  0  0
    0.9374    7.0788   -0.5614 O   0  0  0  0  0
   -0.9375    8.2406   -0.2390 O   0  0  0  0  0
    3.9165    2.8920   -5.3514 H   0  0  0  0  0
    2.8351    3.6762   -4.1872 H   0  0  0  0  0
    2.9289    1.9053   -4.2600 H   0  0  0  0  0
    5.2265    3.7614   -3.4562 H   0  0  0  0  0
    5.3142    2.0055   -3.5113 H   0  0  0  0  0
    3.5205    1.8514   -1.7555 H   0  0  0  0  0
    3.4400    3.6174   -1.6752 H   0  0  0  0  0
    4.5790    5.5078   -0.3751 H   0  0  0  0  0
    9.3794    5.4056   -1.6967 H   0  0  0  0  0
    8.1466    3.2689   -1.3786 H   0  0  0  0  0
    1.7436   11.7898    1.0019 H   0  0  0  0  0
    3.2080   13.7454    0.8940 H   0  0  0  0  0
    6.4561   11.2928   -0.4899 H   0  0  0  0  0
    0.7892   10.1870   -0.4833 H   0  0  0  0  0
    0.7156    9.6424    1.2417 H   0  0  0  0  0
   -1.2449    7.3646   -0.5559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 40  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1917592

>  <PubChem CID>
56589600

>  <Formula>
C19H16ClFO5S

>  <Molecular Weight>
410.840000

>  <IUPAC Name>
2-[4-chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=C(C=C1)F)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=C(C=C1)F)C#CC2=C(C=CC(=C2)Cl)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H16ClFO5S/c1-2-9-27(24,25)16-6-7-17(21)13(11-16)3-4-14-10-15(20)5-8-18(14)26-12-19(22)23/h5-8,10-11H,2,9,12H2,1H3,(H,22,23)

>  <InChI Key>
FLVRGQWJTKWGBU-UHFFFAOYSA-N

