
 CHEMBL597785

 67 69  0  0  0  0  0  0  0  0999 V2000
    5.6489   -2.1479   -1.5696 C   0  0  0  0  0
    6.4018   -1.5494   -2.7571 C   0  0  0  0  0
    5.6334   -1.8227   -4.0530 C   0  0  0  0  0
    6.6380   -0.0312   -2.6068 C   0  0  0  0  0
    7.4846    0.4006   -1.3881 C   0  0  0  0  0
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   10.8960   -1.1805   -2.3035 C   0  0  0  0  0
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    9.4272   -0.4492   -0.0300 C   0  0  0  0  0
   11.1698   -1.2951    1.3161 F   0  0  0  0  0
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   12.9205   -1.0545   -3.5644 F   0  0  0  0  0
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   11.0796   -1.2892   -4.6956 F   0  0  0  0  0
    7.5931    1.8555   -1.3765 N   0  0  0  0  0
    7.1663    2.6173   -0.3056 C   0  0  0  0  0
    6.6841    2.1278    0.7083 O   0  0  0  0  0
    7.3113    4.1018   -0.4484 C   0  0  0  0  0
    6.3681    5.0000    0.0940 C   0  0  0  0  0
    6.5840    6.3829   -0.0647 C   0  0  0  0  0
    7.6909    6.8688   -0.7648 C   0  0  0  0  0
    8.6299    5.9865   -1.3043 C   0  0  0  0  0
    8.4336    4.6066   -1.1314 C   0  0  0  0  0
    9.7901    6.4762   -2.1433 C   0  0  0  0  0
   10.3090    7.7082   -1.6459 O   0  0  0  0  0
   11.3606    8.2453   -2.3418 C   0  0  0  0  0
   11.8486    9.4515   -1.8316 C   0  0  0  0  0
   12.9203   10.1017   -2.4472 C   0  0  0  0  0
   13.5130    9.5488   -3.5792 C   0  0  0  0  0
   13.0327    8.3468   -4.0947 C   0  0  0  0  0
   11.9592    7.6966   -3.4789 C   0  0  0  0  0
    5.1213    4.5631    0.8359 C   0  0  0  0  0
    5.3447    4.4707    2.3449 C   0  0  0  0  0
    4.1308    4.0339    3.1187 C   0  0  0  0  0
    4.0882    3.8854    4.3312 O   0  0  0  0  0
    3.0225    3.8322    2.3857 O   0  0  0  0  0
    6.2225   -2.0532   -0.6430 H   0  0  0  0  0
    5.4675   -3.2168   -1.7279 H   0  0  0  0  0
    4.6800   -1.6585   -1.4256 H   0  0  0  0  0
    7.3641   -2.0663   -2.8395 H   0  0  0  0  0
    4.6487   -1.3435   -4.0407 H   0  0  0  0  0
    5.4867   -2.8981   -4.1992 H   0  0  0  0  0
    6.1858   -1.4424   -4.9190 H   0  0  0  0  0
    5.6628    0.4722   -2.5421 H   0  0  0  0  0
    7.0977    0.3535   -3.5274 H   0  0  0  0  0
    6.9315    0.0920   -0.4933 H   0  0  0  0  0
    9.2553   -0.3567   -3.4294 H   0  0  0  0  0
   12.3649   -1.9209   -0.8858 H   0  0  0  0  0
    8.8822   -0.1778    0.8721 H   0  0  0  0  0
    7.9442    2.3037   -2.2094 H   0  0  0  0  0
    5.8753    7.0979    0.3502 H   0  0  0  0  0
    7.8142    7.9440   -0.8841 H   0  0  0  0  0
    9.1845    3.9225   -1.5205 H   0  0  0  0  0
    9.4199    6.6069   -3.1679 H   0  0  0  0  0
   10.5833    5.7186   -2.1237 H   0  0  0  0  0
   11.3919    9.8872   -0.9471 H   0  0  0  0  0
   13.2921   11.0392   -2.0407 H   0  0  0  0  0
   14.3485   10.0519   -4.0595 H   0  0  0  0  0
   13.4949    7.9126   -4.9781 H   0  0  0  0  0
   11.6207    6.7636   -3.9165 H   0  0  0  0  0
    4.7421    3.6201    0.4254 H   0  0  0  0  0
    4.3210    5.2879    0.6296 H   0  0  0  0  0
    5.6420    5.4516    2.7342 H   0  0  0  0  0
    6.1473    3.7612    2.5710 H   0  0  0  0  0
    2.3575    3.5457    3.0467 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
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  6  7  2  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
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 31 32  1  0  0  0
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 32 61  1  0  0  0
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 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
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 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597785

>  <PubChem CID>
23017669

>  <Formula>
C29H29F4NO4

>  <Molecular Weight>
531.548000

>  <IUPAC Name>
3-[2-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C1=CC(=CC(=C1)F)C(F)(F)F)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
CC(C)CC(C1=CC(=CC(=C1)F)C(F)(F)F)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H29F4NO4/c1-18(2)12-26(21-14-22(29(31,32)33)16-23(30)15-21)34-28(37)25-13-19(8-9-20(25)10-11-27(35)36)17-38-24-6-4-3-5-7-24/h3-9,13-16,18,26H,10-12,17H2,1-2H3,(H,34,37)(H,35,36)

>  <InChI Key>
BCWGHIPBCVXSKW-UHFFFAOYSA-N

