
 CHEMBL2386369

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.8183   -0.6852   -4.1440 C   0  0  0  0  0
    4.4214   -0.5614   -2.4781 S   0  0  0  0  0
    3.2760   -0.6040   -1.5895 O   0  0  0  0  0
    5.5119   -1.5056   -2.3313 O   0  0  0  0  0
    5.1004    1.0765   -2.4217 C   0  0  0  0  0
    5.6722    1.3673   -1.0505 C   0  0  0  0  0
    6.1918    2.6976   -1.0636 O   0  0  0  0  0
    6.7469    3.0586    0.1992 C   0  0  0  0  0
    7.2587    4.4699    0.0982 C   0  0  0  0  0
    6.4566    5.5514    0.4881 C   0  0  0  0  0
    6.9271    6.8607    0.3721 C   0  0  0  0  0
    8.1998    7.1031   -0.1455 C   0  0  0  0  0
    9.0019    6.0359   -0.5525 C   0  0  0  0  0
    8.5320    4.7250   -0.4334 C   0  0  0  0  0
   10.2949    6.2826   -1.1139 C   0  0  0  0  0
   11.3675    6.4820   -1.6137 C   0  0  0  0  0
   12.6278    6.7111   -2.2500 C   0  0  0  0  0
   13.0398    8.0111   -2.5365 C   0  0  0  0  0
   14.2482    8.2161   -3.1950 C   0  0  0  0  0
   15.0657    7.1460   -3.5730 C   0  0  0  0  0
   14.6467    5.8433   -3.2741 C   0  0  0  0  0
   13.4333    5.6283   -2.6136 C   0  0  0  0  0
   16.3429    7.3891   -4.3336 C   0  0  0  0  0
   16.0891    7.4592   -5.8327 C   0  0  0  0  0
   17.3796    7.6777   -6.5610 C   0  0  0  0  0
   17.8880    8.7533   -6.8263 O   0  0  0  0  0
   17.9953    6.5258   -6.8872 O   0  0  0  0  0
   14.6203    9.4710   -3.4849 F   0  0  0  0  0
    4.6557   -0.5594   -4.8325 H   0  0  0  0  0
    3.0642    0.0874   -4.3047 H   0  0  0  0  0
    3.3736   -1.6743   -4.2725 H   0  0  0  0  0
    4.3053    1.7866   -2.6702 H   0  0  0  0  0
    5.8756    1.1536   -3.1907 H   0  0  0  0  0
    6.4769    0.6633   -0.8093 H   0  0  0  0  0
    4.8949    1.2863   -0.2820 H   0  0  0  0  0
    7.5670    2.3787    0.4599 H   0  0  0  0  0
    5.9823    2.9850    0.9819 H   0  0  0  0  0
    5.4557    5.3788    0.8778 H   0  0  0  0  0
    6.2977    7.6929    0.6767 H   0  0  0  0  0
    8.5551    8.1263   -0.2392 H   0  0  0  0  0
    9.1530    3.8958   -0.7664 H   0  0  0  0  0
   12.4296    8.8676   -2.2677 H   0  0  0  0  0
   15.2548    4.9881   -3.5617 H   0  0  0  0  0
   13.1160    4.6107   -2.3956 H   0  0  0  0  0
   17.0636    6.5932   -4.1047 H   0  0  0  0  0
   16.8134    8.3160   -3.9808 H   0  0  0  0  0
   15.4092    8.2802   -6.0896 H   0  0  0  0  0
   15.6166    6.5430   -6.2074 H   0  0  0  0  0
   18.8144    6.8155   -7.3422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 41  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2386369

>  <PubChem CID>
73345870

>  <Formula>
C21H21FO5S

>  <Molecular Weight>
404.452000

>  <IUPAC Name>
3-[2-fluoro-4-[2-[3-(2-methylsulfonylethoxymethyl)phenyl]ethynyl]phenyl]propanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)CCOCC1=CC=CC(=C1)C#CC2=CC(=C(C=C2)CCC(=O)O)F

>  <Isomeric SMILES>
CS(=O)(=O)CCOCC1=CC=CC(=C1)C#CC2=CC(=C(C=C2)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C21H21FO5S/c1-28(25,26)12-11-27-15-18-4-2-3-16(13-18)5-6-17-7-8-19(20(22)14-17)9-10-21(23)24/h2-4,7-8,13-14H,9-12,15H2,1H3,(H,23,24)

>  <InChI Key>
BBMCULPOTOCQTK-UHFFFAOYSA-N

