
 CHEMBL599835

 70 72  0  0  0  0  0  0  0  0999 V2000
    6.1049   -0.4895   -4.6986 C   0  0  0  0  0
    5.0266   -0.5359   -3.6570 C   0  0  0  0  0
    3.8056    0.1156   -3.8617 C   0  0  0  0  0
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    3.3625   -1.6371    3.4970 C   0  0  0  0  0
    4.0414   -3.5215   -0.4583 N   0  0  0  0  0
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    2.0406   -7.1151    4.7974 C   0  0  0  0  0
    1.9983   -7.3136    3.4133 C   0  0  0  0  0
    1.6585   -7.9312    6.9753 F   0  0  0  0  0
    0.7673  -10.3138    5.9564 F   0  0  0  0  0
    6.0849   -6.6744   -2.4725 C   0  0  0  0  0
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    6.9284   -5.8105   -4.6520 C   0  0  0  0  0
    7.1647   -6.4121   -5.6855 O   0  0  0  0  0
    7.7791   -4.8787   -4.1845 O   0  0  0  0  0
    1.4889    0.7593   -3.1378 C   0  0  0  0  0
    7.0834   -0.3375   -4.2311 H   0  0  0  0  0
    5.9460    0.3383   -5.3977 H   0  0  0  0  0
    6.1192   -1.4255   -5.2653 H   0  0  0  0  0
    3.6424    0.6828   -4.7761 H   0  0  0  0  0
    2.1998   -0.7409   -0.9989 H   0  0  0  0  0
    6.1597   -1.8037   -2.3304 H   0  0  0  0  0
    5.5736   -2.1489   -0.0694 H   0  0  0  0  0
    2.7340   -1.6012    0.9219 H   0  0  0  0  0
    4.0956   -0.5024    1.1139 H   0  0  0  0  0
    3.8786   -3.3264    2.2924 H   0  0  0  0  0
    6.0167   -1.1715    2.7287 H   0  0  0  0  0
    6.2626   -2.7545    1.9673 H   0  0  0  0  0
    5.8544   -2.6585    3.6769 H   0  0  0  0  0
    3.6065   -0.5752    3.6133 H   0  0  0  0  0
    3.5659   -2.1373    4.4496 H   0  0  0  0  0
    2.2876   -1.7171    3.3023 H   0  0  0  0  0
    3.0858   -3.6481   -0.7603 H   0  0  0  0  0
    4.6494   -8.9442   -2.3131 H   0  0  0  0  0
    2.6222   -9.4227   -1.0250 H   0  0  0  0  0
    2.7038   -5.4530    0.6156 H   0  0  0  0  0
    0.4771   -8.0874   -0.0757 H   0  0  0  0  0
    0.8190   -6.8577    1.1118 H   0  0  0  0  0
    0.7687  -10.4879    3.3699 H   0  0  0  0  0
    2.4100   -6.1826    5.2133 H   0  0  0  0  0
    2.3680   -6.5206    2.7736 H   0  0  0  0  0
    6.5597   -7.6407   -2.6936 H   0  0  0  0  0
    6.8575   -6.1215   -1.9311 H   0  0  0  0  0
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    4.9895   -6.5861   -4.3407 H   0  0  0  0  0
    8.5165   -4.8699   -4.8288 H   0  0  0  0  0
    0.7907    0.6062   -2.3080 H   0  0  0  0  0
    1.0121    0.3862   -4.0496 H   0  0  0  0  0
    1.6624    1.8358   -3.2343 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
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 29 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL599835

>  <PubChem CID>
23016869

>  <Formula>
C30H33F2NO4

>  <Molecular Weight>
509.594000

>  <IUPAC Name>
3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC(=C(C=C3)F)F)CCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC(=C(C=C3)F)F)CCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H33F2NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)33-30(36)25-15-21(5-6-22(25)7-10-29(34)35)17-37-24-8-9-26(31)27(32)16-24/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,33,36)(H,34,35)

>  <InChI Key>
AETRTPVWFFIQJU-UHFFFAOYSA-N

