
 CHEMBL606181

 67 69  0  0  0  0  0  0  0  0999 V2000
    5.5894   -1.2837   -2.3380 C   0  0  0  0  0
    6.3199   -0.4627   -3.4004 C   0  0  0  0  0
    5.4626   -0.3749   -4.6671 C   0  0  0  0  0
    6.6561    0.9624   -2.9138 C   0  0  0  0  0
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   10.9236   -0.1524   -3.1903 C   0  0  0  0  0
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   11.6565   -0.1429   -4.5100 C   0  0  0  0  0
   12.8361    0.5344   -4.4462 F   0  0  0  0  0
   11.9680   -1.3964   -4.9423 F   0  0  0  0  0
   10.9503    0.4341   -5.5225 F   0  0  0  0  0
    7.8204    2.4515   -1.3046 N   0  0  0  0  0
    6.8153    3.2836   -0.8563 C   0  0  0  0  0
    5.6567    2.9040   -0.7303 O   0  0  0  0  0
    7.2180    4.6932   -0.5321 C   0  0  0  0  0
    6.4967    5.4961    0.3771 C   0  0  0  0  0
    6.9442    6.8092    0.6271 C   0  0  0  0  0
    8.0530    7.3373   -0.0354 C   0  0  0  0  0
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    8.3175    5.2514   -1.2125 C   0  0  0  0  0
    9.8679    7.1512   -1.7896 C   0  0  0  0  0
   11.0956    6.6256   -1.2924 O   0  0  0  0  0
   12.1708    6.7037   -2.1356 C   0  0  0  0  0
   13.2673    5.9217   -1.7649 C   0  0  0  0  0
   14.4091    5.8756   -2.5669 C   0  0  0  0  0
   14.4633    6.6213   -3.7421 C   0  0  0  0  0
   13.3851    7.4268   -4.1025 C   0  0  0  0  0
   12.2440    7.4764   -3.2964 C   0  0  0  0  0
    5.2159    5.0573    1.0559 C   0  0  0  0  0
    4.0030    5.3616    0.1817 C   0  0  0  0  0
    2.7494    4.9054    0.8592 C   0  0  0  0  0
    2.1419    5.5193    1.7206 O   0  0  0  0  0
    2.3345    3.6924    0.4575 O   0  0  0  0  0
    6.2233   -1.4580   -1.4635 H   0  0  0  0  0
    5.3073   -2.2653   -2.7343 H   0  0  0  0  0
    4.6760   -0.7800   -2.0045 H   0  0  0  0  0
    7.2423   -0.9911   -3.6658 H   0  0  0  0  0
    4.5253    0.1599   -4.4773 H   0  0  0  0  0
    5.2129   -1.3732   -5.0417 H   0  0  0  0  0
    5.9990    0.1547   -5.4620 H   0  0  0  0  0
    5.7083    1.4692   -2.6948 H   0  0  0  0  0
    7.0915    1.5354   -3.7433 H   0  0  0  0  0
    7.0660    0.5943   -0.8261 H   0  0  0  0  0
    9.2085    0.9107   -3.9351 H   0  0  0  0  0
   12.5021   -1.1933   -2.1381 H   0  0  0  0  0
   11.3081   -1.2151    0.0272 H   0  0  0  0  0
    9.0639   -0.2143    0.2285 H   0  0  0  0  0
    8.7820    2.7279   -1.1535 H   0  0  0  0  0
    6.4089    7.4426    1.3336 H   0  0  0  0  0
    8.3616    8.3589    0.1757 H   0  0  0  0  0
    8.8466    4.6779   -1.9707 H   0  0  0  0  0
    9.8754    8.2454   -1.7142 H   0  0  0  0  0
    9.7010    6.8719   -2.8388 H   0  0  0  0  0
   13.2271    5.3340   -0.8508 H   0  0  0  0  0
   15.2516    5.2535   -2.2766 H   0  0  0  0  0
   15.3461    6.5784   -4.3741 H   0  0  0  0  0
   13.4305    8.0173   -5.0146 H   0  0  0  0  0
   11.4336    8.1280   -3.6055 H   0  0  0  0  0
    5.1150    5.5850    2.0142 H   0  0  0  0  0
    5.2613    4.0007    1.3405 H   0  0  0  0  0
    4.0699    4.8957   -0.8081 H   0  0  0  0  0
    3.9093    6.4388   -0.0054 H   0  0  0  0  0
    1.5372    3.5118    0.9951 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  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
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 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
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 35 37  1  0  0  0
 35 36  2  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606181

>  <PubChem CID>
23017610

>  <Formula>
C29H30F3NO4

>  <Molecular Weight>
513.557000

>  <IUPAC Name>
3-[2-[[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C29H30F3NO4/c1-19(2)15-26(22-7-6-8-23(17-22)29(30,31)32)33-28(36)25-16-20(11-12-21(25)13-14-27(34)35)18-37-24-9-4-3-5-10-24/h3-12,16-17,19,26H,13-15,18H2,1-2H3,(H,33,36)(H,34,35)

>  <InChI Key>
FJAJNPTVVSIQEH-UHFFFAOYSA-N

