
 CHEMBL597974

 69 71  0  0  0  0  0  0  0  0999 V2000
    7.8292   -1.9829   -2.0011 C   0  0  0  0  0
    9.1717   -1.2784   -1.8008 C   0  0  0  0  0
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    7.7649   -1.7870    3.7243 O   0  0  0  0  0
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    8.1011    2.1736   -0.4270 N   0  0  0  0  0
    6.9030    2.8412   -0.5631 C   0  0  0  0  0
    5.8233    2.2775   -0.6754 O   0  0  0  0  0
    7.0049    4.3357   -0.5873 C   0  0  0  0  0
    6.0268    5.1743   -0.0169 C   0  0  0  0  0
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    8.0934    4.9090   -1.2702 C   0  0  0  0  0
    9.3714    6.8731   -2.1917 C   0  0  0  0  0
   10.5700    6.7966   -1.4227 O   0  0  0  0  0
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   12.8680    6.4121   -1.4127 C   0  0  0  0  0
   15.2644    5.8869   -1.3048 C   0  0  0  0  0
   16.1889    5.5096   -0.7201 N   0  0  0  0  0
    4.7627    4.6592    0.6361 C   0  0  0  0  0
    3.6381    4.5025   -0.3872 C   0  0  0  0  0
    2.4019    3.9523    0.2597 C   0  0  0  0  0
    2.0223    4.1533    1.4027 O   0  0  0  0  0
    1.6578    3.2177   -0.5897 O   0  0  0  0  0
    7.1850   -1.8761   -1.1239 H   0  0  0  0  0
    7.9767   -3.0566   -2.1632 H   0  0  0  0  0
    7.2958   -1.5822   -2.8694 H   0  0  0  0  0
    9.6470   -1.6953   -0.9049 H   0  0  0  0  0
    9.7026   -1.1419   -3.9148 H   0  0  0  0  0
   10.1911   -2.6608   -3.1434 H   0  0  0  0  0
   11.0934   -1.1758   -2.8163 H   0  0  0  0  0
    8.5486    0.6561   -2.5440 H   0  0  0  0  0
   10.0220    0.7011   -1.6046 H   0  0  0  0  0
    7.1920    0.3090   -0.5006 H   0  0  0  0  0
    7.0573   -0.8576    1.4964 H   0  0  0  0  0
   10.2806   -0.8260    4.3430 H   0  0  0  0  0
   11.5952    0.6068    2.8502 H   0  0  0  0  0
   10.7002    1.3080    0.6684 H   0  0  0  0  0
    8.7171   -1.9973    5.5633 H   0  0  0  0  0
    9.2497   -3.1485    4.2778 H   0  0  0  0  0
    7.6738   -3.3320    5.0570 H   0  0  0  0  0
    8.9252    2.7001   -0.1755 H   0  0  0  0  0
    5.4658    7.2387    0.3452 H   0  0  0  0  0
    7.3912    8.2087   -0.8177 H   0  0  0  0  0
    8.8217    4.2707   -1.7673 H   0  0  0  0  0
    9.1683    7.9176   -2.4563 H   0  0  0  0  0
    9.4421    6.2851   -3.1165 H   0  0  0  0  0
   11.0439    7.6086   -4.0338 H   0  0  0  0  0
   13.2306    7.4688   -5.1238 H   0  0  0  0  0
   15.2096    6.6595   -3.8796 H   0  0  0  0  0
   12.7589    6.1226   -0.3688 H   0  0  0  0  0
    4.4515    5.3644    1.4196 H   0  0  0  0  0
    4.9542    3.7225    1.1723 H   0  0  0  0  0
    3.9440    3.8301   -1.1958 H   0  0  0  0  0
    3.3802    5.4655   -0.8419 H   0  0  0  0  0
    0.9017    2.9152   -0.0459 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
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  3 42  1  0  0  0
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  3 44  1  0  0  0
  4  5  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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 31 32  3  0  0  0
 33 34  1  0  0  0
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 33 66  1  0  0  0
 34 35  1  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597974

>  <PubChem CID>
23017339

>  <Formula>
C30H32N2O5

>  <Molecular Weight>
500.595000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H32N2O5/c1-20(2)14-28(24-7-5-8-25(17-24)36-3)32-30(35)27-16-22(10-11-23(27)12-13-29(33)34)19-37-26-9-4-6-21(15-26)18-31/h4-11,15-17,20,28H,12-14,19H2,1-3H3,(H,32,35)(H,33,34)

>  <InChI Key>
GDWMTIHMWHKREU-UHFFFAOYSA-N

