
 CHEMBL597786

 64 66  0  0  0  0  0  0  0  0999 V2000
    4.6012   -0.9398   -3.0759 C   0  0  0  0  0
    5.5137   -0.2009   -4.0554 C   0  0  0  0  0
    4.7909   -0.0378   -5.3969 C   0  0  0  0  0
    5.9478    1.1850   -3.5372 C   0  0  0  0  0
    6.7690    1.2139   -2.2302 C   0  0  0  0  0
    8.1139    0.5025   -2.3736 C   0  0  0  0  0
    9.2535    1.1490   -2.8866 C   0  0  0  0  0
   10.4645    0.4625   -3.0232 C   0  0  0  0  0
   10.5449   -0.8829   -2.6785 C   0  0  0  0  0
    9.4310   -1.5467   -2.1805 C   0  0  0  0  0
    8.2272   -0.8548   -2.0174 C   0  0  0  0  0
   11.6923   -1.5624   -2.8214 F   0  0  0  0  0
   11.8444    1.3014   -3.6219 Cl  0  0  0  0  0
    6.9594    2.6125   -1.8441 N   0  0  0  0  0
    6.7822    3.0827   -0.5599 C   0  0  0  0  0
    6.3477    2.4002    0.3568 O   0  0  0  0  0
    7.1728    4.5143   -0.3527 C   0  0  0  0  0
    6.4251    5.4055    0.4419 C   0  0  0  0  0
    6.8849    6.7307    0.5777 C   0  0  0  0  0
    8.0398    7.1700   -0.0726 C   0  0  0  0  0
    8.7739    6.2967   -0.8780 C   0  0  0  0  0
    8.3499    4.9651   -0.9831 C   0  0  0  0  0
    9.9924    6.7760   -1.6337 C   0  0  0  0  0
    9.6010    7.8922   -2.4345 O   0  0  0  0  0
   10.5748    8.4563   -3.2098 C   0  0  0  0  0
   10.3949    9.8123   -3.4939 C   0  0  0  0  0
   11.3047   10.4944   -4.3033 C   0  0  0  0  0
   12.3919    9.8160   -4.8488 C   0  0  0  0  0
   12.5664    8.4585   -4.5839 C   0  0  0  0  0
   11.6599    7.7777   -3.7655 C   0  0  0  0  0
    5.1001    5.0590    1.0875 C   0  0  0  0  0
    3.9415    5.3072    0.1236 C   0  0  0  0  0
    2.6007    4.9534    0.7016 C   0  0  0  0  0
    1.6354    4.5682    0.0607 O   0  0  0  0  0
    2.4808    5.2018    2.0171 O   0  0  0  0  0
    5.0978   -1.1341   -2.1225 H   0  0  0  0  0
    4.3035   -1.9110   -3.4875 H   0  0  0  0  0
    3.6905   -0.3668   -2.8722 H   0  0  0  0  0
    6.4017   -0.8168   -4.2376 H   0  0  0  0  0
    3.8968    0.5865   -5.2927 H   0  0  0  0  0
    4.4808   -1.0096   -5.7947 H   0  0  0  0  0
    5.4473    0.4316   -6.1375 H   0  0  0  0  0
    5.0465    1.7976   -3.3899 H   0  0  0  0  0
    6.5216    1.6893   -4.3277 H   0  0  0  0  0
    6.2029    0.7303   -1.4266 H   0  0  0  0  0
    9.2087    2.1934   -3.1799 H   0  0  0  0  0
    9.5053   -2.5984   -1.9191 H   0  0  0  0  0
    7.3700   -1.3920   -1.6151 H   0  0  0  0  0
    7.2286    3.2626   -2.5692 H   0  0  0  0  0
    6.3249    7.4450    1.1809 H   0  0  0  0  0
    8.3513    8.2077    0.0345 H   0  0  0  0  0
    8.9506    4.2691   -1.5643 H   0  0  0  0  0
   10.3578    5.9592   -2.2648 H   0  0  0  0  0
   10.7730    7.0674   -0.9213 H   0  0  0  0  0
    9.5417   10.3424   -3.0782 H   0  0  0  0  0
   11.1604   11.5511   -4.5117 H   0  0  0  0  0
   13.0976   10.3415   -5.4867 H   0  0  0  0  0
   13.4050    7.9247   -5.0239 H   0  0  0  0  0
   11.8168    6.7168   -3.6085 H   0  0  0  0  0
    4.9773    5.6775    1.9870 H   0  0  0  0  0
    5.0863    4.0324    1.4628 H   0  0  0  0  0
    4.0780    4.7041   -0.7816 H   0  0  0  0  0
    3.9049    6.3604   -0.1787 H   0  0  0  0  0
    1.5520    4.9616    2.2194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 11 48  1  0  0  0
 14 15  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597786

>  <PubChem CID>
23017331

>  <Formula>
C28H29ClFNO4

>  <Molecular Weight>
497.991000

>  <IUPAC Name>
3-[2-[[1-(3-chloro-4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H29ClFNO4/c1-18(2)14-26(21-10-12-25(30)24(29)16-21)31-28(34)23-15-19(8-9-20(23)11-13-27(32)33)17-35-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,31,34)(H,32,33)

>  <InChI Key>
FWASKMZBRDMIFV-UHFFFAOYSA-N

