
 CHEMBL2048626

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.3207   -1.9015    1.4211 C   0  0  0  0  0
    2.3679   -1.0120    0.6579 C   0  0  0  0  0
    2.4593    0.3736    0.9385 C   0  0  0  0  0
    1.6552    1.3094    0.2986 C   0  0  0  0  0
    0.7273    0.8519   -0.6226 C   0  0  0  0  0
    0.5559   -0.5272   -0.8815 C   0  0  0  0  0
    1.4062   -1.5002   -0.2753 C   0  0  0  0  0
    1.3123   -2.9511   -0.6504 C   0  0  0  0  0
    1.3308   -3.9945    0.2977 C   0  0  0  0  0
    1.3051   -5.3560   -0.0764 C   0  0  0  0  0
    1.0783   -5.6746   -1.4205 C   0  0  0  0  0
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    1.2201   -3.3405   -2.0009 C   0  0  0  0  0
    1.5164   -6.4367    0.9700 C   0  0  0  0  0
    2.1116   -7.6260    0.3663 N   0  0  0  0  0
    2.4515   -8.7550    1.1038 C   0  0  0  0  0
    2.2265   -8.8980    2.4727 C   0  0  0  0  0
    2.5383  -10.0940    3.1225 C   0  0  0  0  0
    3.0382  -11.1986    2.4304 C   0  0  0  0  0
    3.2438  -11.0732    1.0554 C   0  0  0  0  0
    2.9534   -9.8670    0.4076 C   0  0  0  0  0
    3.3542  -12.4868    3.1481 C   0  0  0  0  0
    4.7527  -12.5040    3.7598 C   0  0  0  0  0
    5.8263  -12.6089    2.7124 C   0  0  0  0  0
    5.7653  -13.2121    1.6545 O   0  0  0  0  0
    6.9646  -11.9882    3.0809 O   0  0  0  0  0
    2.3444  -10.1743    4.4474 F   0  0  0  0  0
   -0.5533   -0.8621   -1.8538 C   0  0  0  0  0
    1.8869    2.6181    0.6256 O   0  0  0  0  0
    0.8324    3.5681    0.4162 C   0  0  0  0  0
   -0.1306    3.5422    1.6128 C   0  0  0  0  0
    0.5391    3.9215    2.9268 C   0  0  0  0  0
    1.2242    5.5610    2.8485 S   0  0  0  0  0
    2.0826    5.7475    4.0021 O   0  0  0  0  0
    0.1459    6.4852    2.5653 O   0  0  0  0  0
    2.2550    5.4570    1.4038 C   0  0  0  0  0
    1.4721    4.9495    0.2031 C   0  0  0  0  0
    3.7364   -2.6879    0.7861 H   0  0  0  0  0
    2.8124   -2.3395    2.2861 H   0  0  0  0  0
    4.1752   -1.3321    1.8043 H   0  0  0  0  0
    3.1885    0.7283    1.6656 H   0  0  0  0  0
    0.1083    1.5418   -1.1848 H   0  0  0  0  0
    1.3910   -3.7562    1.3568 H   0  0  0  0  0
    0.9606   -6.7107   -1.7321 H   0  0  0  0  0
    0.9081   -4.9274   -3.4277 H   0  0  0  0  0
    1.2650   -2.5962   -2.7918 H   0  0  0  0  0
    0.5510   -6.6773    1.4287 H   0  0  0  0  0
    2.1952   -6.0497    1.7399 H   0  0  0  0  0
    2.8089   -7.4104   -0.3428 H   0  0  0  0  0
    1.8244   -8.0888    3.0710 H   0  0  0  0  0
    3.6225  -11.9115    0.4729 H   0  0  0  0  0
    3.1013   -9.8085   -0.6692 H   0  0  0  0  0
    3.2190  -13.3325    2.4615 H   0  0  0  0  0
    2.6130  -12.6348    3.9442 H   0  0  0  0  0
    4.8590  -13.3742    4.4177 H   0  0  0  0  0
    4.9158  -11.6024    4.3613 H   0  0  0  0  0
    7.5759  -12.1416    2.3292 H   0  0  0  0  0
   -1.0510   -1.8005   -1.5942 H   0  0  0  0  0
   -0.1643   -0.9047   -2.8755 H   0  0  0  0  0
   -1.3334   -0.0925   -1.8331 H   0  0  0  0  0
    0.2733    3.3676   -0.5008 H   0  0  0  0  0
   -0.5508    2.5360    1.7260 H   0  0  0  0  0
   -0.9697    4.2193    1.4133 H   0  0  0  0  0
   -0.1865    3.9155    3.7460 H   0  0  0  0  0
    1.3518    3.2349    3.1818 H   0  0  0  0  0
    2.6416    6.4632    1.2122 H   0  0  0  0  0
    3.0983    4.8032    1.6426 H   0  0  0  0  0
    0.6858    5.6692   -0.0561 H   0  0  0  0  0
    2.1570    4.8979   -0.6521 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
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 14 15  1  0  0  0
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 14 48  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 37  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048626

>  <PubChem CID>
12002202

>  <Formula>
C29H32FNO5S

>  <Molecular Weight>
525.635000

>  <IUPAC Name>
3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C)OC4CCS(=O)(=O)CC4

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C)OC4CCS(=O)(=O)CC4

>  <InChI Std. ID>
InChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)

>  <InChI Key>
JPWZYPXRWUGUJZ-UHFFFAOYSA-N

