
 CHEMBL602687

 68 70  0  0  0  0  0  0  0  0999 V2000
    4.6912   -1.1770    2.3444 C   0  0  0  0  0
    3.5124   -0.3226    1.8762 C   0  0  0  0  0
    2.4403   -0.2818    2.9688 C   0  0  0  0  0
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    4.4527   -1.0610   -2.7331 C   0  0  0  0  0
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    2.6912   -1.0156   -4.4408 O   0  0  0  0  0
    2.9012   -2.3951   -4.7197 C   0  0  0  0  0
    5.2820    2.6024    0.0038 N   0  0  0  0  0
    6.0434    3.3846    0.8455 C   0  0  0  0  0
    6.4374    2.9978    1.9368 O   0  0  0  0  0
    6.3806    4.7510    0.3143 C   0  0  0  0  0
    7.5853    5.4152    0.6290 C   0  0  0  0  0
    7.8416    6.6612    0.0232 C   0  0  0  0  0
    6.9103    7.2637   -0.8246 C   0  0  0  0  0
    5.6843    6.6468   -1.0827 C   0  0  0  0  0
    5.4331    5.3902   -0.5162 C   0  0  0  0  0
    4.6479    7.3426   -1.9331 C   0  0  0  0  0
    5.1282    7.5471   -3.2603 O   0  0  0  0  0
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    5.7668    6.6079   -5.2878 C   0  0  0  0  0
    5.6133    5.7151   -6.3496 C   0  0  0  0  0
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    3.6537    4.8052   -5.2831 C   0  0  0  0  0
    3.8099    5.6999   -4.2179 C   0  0  0  0  0
    8.6387    4.8749    1.5720 C   0  0  0  0  0
    9.6289    3.9434    0.8850 C   0  0  0  0  0
   10.6668    3.4680    1.8628 C   0  0  0  0  0
   10.5460    3.3279    3.0692 O   0  0  0  0  0
   11.8341    3.1652    1.2611 O   0  0  0  0  0
    5.4340   -1.3064    1.5524 H   0  0  0  0  0
    4.3517   -2.1775    2.6343 H   0  0  0  0  0
    5.1889   -0.7265    3.2096 H   0  0  0  0  0
    3.0624   -0.8099    1.0029 H   0  0  0  0  0
    2.8131    0.2069    3.8756 H   0  0  0  0  0
    2.1193   -1.2942    3.2373 H   0  0  0  0  0
    1.5568    0.2656    2.6254 H   0  0  0  0  0
    4.3872    1.5847    2.3858 H   0  0  0  0  0
    3.0399    1.7078    1.2843 H   0  0  0  0  0
    5.8592    0.7155    0.5732 H   0  0  0  0  0
    2.6627    1.9647   -1.1021 H   0  0  0  0  0
    1.7619    0.9623   -3.1635 H   0  0  0  0  0
    4.9849   -1.8927   -3.1817 H   0  0  0  0  0
    5.8911   -0.9013   -1.1438 H   0  0  0  0  0
    2.2338   -2.6737   -5.5409 H   0  0  0  0  0
    2.6459   -3.0180   -3.8550 H   0  0  0  0  0
    3.9278   -2.5807   -5.0498 H   0  0  0  0  0
    5.2402    2.8710   -0.9708 H   0  0  0  0  0
    8.7764    7.1834    0.2206 H   0  0  0  0  0
    7.1399    8.2301   -1.2690 H   0  0  0  0  0
    4.4715    4.9177   -0.7057 H   0  0  0  0  0
    4.4759    8.3374   -1.5023 H   0  0  0  0  0
    3.6747    6.8459   -1.8839 H   0  0  0  0  0
    6.5908    7.3174   -5.2986 H   0  0  0  0  0
    6.3157    5.7309   -7.1785 H   0  0  0  0  0
    4.4277    4.1168   -7.1725 H   0  0  0  0  0
    2.8178    4.1098   -5.2888 H   0  0  0  0  0
    3.0618    5.6808   -3.4354 H   0  0  0  0  0
    8.1770    4.4017    2.4445 H   0  0  0  0  0
    9.1902    5.7211    2.0078 H   0  0  0  0  0
   10.1333    4.4831    0.0748 H   0  0  0  0  0
    9.1306    3.0677    0.4544 H   0  0  0  0  0
   12.4042    2.8644    2.0021 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
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  9 10  1  0  0  0
  9 12  1  0  0  0
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 10 48  1  0  0  0
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 20 21  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 59  1  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
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 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL602687

>  <PubChem CID>
23017728

>  <Formula>
C29H33NO5

>  <Molecular Weight>
475.585000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C29H33NO5/c1-20(2)17-27(23-11-14-24(34-3)15-12-23)30-29(33)26-18-21(9-10-22(26)13-16-28(31)32)19-35-25-7-5-4-6-8-25/h4-12,14-15,18,20,27H,13,16-17,19H2,1-3H3,(H,30,33)(H,31,32)

>  <InChI Key>
BMOHLTABKALFMV-UHFFFAOYSA-N

