
 CHEMBL599419

 64 66  0  0  0  0  0  0  0  0999 V2000
    5.4773   -1.7792   -1.5929 C   0  0  0  0  0
    6.2914   -1.0499   -2.6610 C   0  0  0  0  0
    5.5589   -1.1058   -4.0049 C   0  0  0  0  0
    6.5615    0.4222   -2.2862 C   0  0  0  0  0
    7.4081    0.6487   -1.0088 C   0  0  0  0  0
    8.7800   -0.0216   -1.0396 C   0  0  0  0  0
    9.3228   -0.5399    0.1493 C   0  0  0  0  0
   10.5956   -1.1092    0.1526 C   0  0  0  0  0
   11.3444   -1.1688   -1.0151 C   0  0  0  0  0
   10.8376   -0.6484   -2.1984 C   0  0  0  0  0
    9.5674   -0.0643   -2.2074 C   0  0  0  0  0
   12.5668   -1.7180   -1.0088 F   0  0  0  0  0
   11.0963   -1.5892    1.2988 F   0  0  0  0  0
    7.6299    2.0715   -0.7722 N   0  0  0  0  0
    6.6211    2.9769   -0.5187 C   0  0  0  0  0
    5.4424    2.6596   -0.4183 O   0  0  0  0  0
    7.0668    4.4043   -0.3766 C   0  0  0  0  0
    6.3875    5.3460    0.4207 C   0  0  0  0  0
    6.9034    6.6547    0.5038 C   0  0  0  0  0
    8.0432    7.0349   -0.2085 C   0  0  0  0  0
    8.6892    6.1257   -1.0495 C   0  0  0  0  0
    8.1918    4.8173   -1.1195 C   0  0  0  0  0
    9.8723    6.5848   -1.8775 C   0  0  0  0  0
   10.3066    5.5466   -2.7610 O   0  0  0  0  0
   10.9467    5.9535   -3.8974 C   0  0  0  0  0
   10.8598    5.0736   -4.9786 C   0  0  0  0  0
   11.4564    5.3934   -6.1985 C   0  0  0  0  0
   12.1554    6.5907   -6.3358 C   0  0  0  0  0
   12.2689    7.4585   -5.2499 C   0  0  0  0  0
   11.6723    7.1376   -4.0281 C   0  0  0  0  0
    5.0875    5.0620    1.1425 C   0  0  0  0  0
    3.8919    5.3748    0.2486 C   0  0  0  0  0
    2.6075    5.1578    0.9877 C   0  0  0  0  0
    1.9599    4.1275    1.0476 O   0  0  0  0  0
    2.1965    6.2592    1.6473 O   0  0  0  0  0
    6.0228   -1.8372   -0.6464 H   0  0  0  0  0
    5.2619   -2.8064   -1.9067 H   0  0  0  0  0
    4.5224   -1.2759   -1.4080 H   0  0  0  0  0
    7.2404   -1.5824   -2.7871 H   0  0  0  0  0
    4.6087   -0.5625   -3.9638 H   0  0  0  0  0
    5.3471   -2.1406   -4.2930 H   0  0  0  0  0
    6.1704   -0.6586   -4.7962 H   0  0  0  0  0
    5.5920    0.9225   -2.1691 H   0  0  0  0  0
    7.0379    0.9305   -3.1352 H   0  0  0  0  0
    6.8406    0.2743   -0.1483 H   0  0  0  0  0
    8.7678   -0.4975    1.0830 H   0  0  0  0  0
   11.4338   -0.6929   -3.1047 H   0  0  0  0  0
    9.2005    0.3556   -3.1418 H   0  0  0  0  0
    8.5873    2.3676   -0.6354 H   0  0  0  0  0
    6.3987    7.4015    1.1160 H   0  0  0  0  0
    8.4001    8.0599   -0.1274 H   0  0  0  0  0
    8.6688    4.1191   -1.8046 H   0  0  0  0  0
   10.6986    6.8437   -1.2055 H   0  0  0  0  0
    9.5498    7.4686   -2.4426 H   0  0  0  0  0
   10.3107    4.1414   -4.8752 H   0  0  0  0  0
   11.3720    4.7112   -7.0402 H   0  0  0  0  0
   12.6164    6.8454   -7.2865 H   0  0  0  0  0
   12.8253    8.3864   -5.3542 H   0  0  0  0  0
   11.7962    7.8226   -3.1958 H   0  0  0  0  0
    5.0399    5.6791    2.0506 H   0  0  0  0  0
    5.0550    4.0333    1.5170 H   0  0  0  0  0
    3.8772    4.7533   -0.6535 H   0  0  0  0  0
    3.9193    6.4129   -0.1070 H   0  0  0  0  0
    1.3564    5.9731    2.0648 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
 10 11  2  0  0  0
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 11 48  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 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>
CHEMBL599419

>  <PubChem CID>
23017440

>  <Formula>
C28H29F2NO4

>  <Molecular Weight>
481.540000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C28H29F2NO4/c1-18(2)14-26(21-10-12-24(29)25(30)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>
HRIVQOQOXZBHSD-UHFFFAOYSA-N

