
 CHEMBL591298

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.5936    0.1129    0.0645 C   0  0  0  0  0
    3.0784    0.3904   -0.1356 C   0  0  0  0  0
    3.7363    1.1221    1.0571 C   0  0  0  0  0
    3.6799    0.3573    2.3772 C   0  0  0  0  0
    3.8251   -1.0388    2.4440 C   0  0  0  0  0
    3.8098   -1.7042    3.6719 C   0  0  0  0  0
    3.6778   -0.9828    4.8548 C   0  0  0  0  0
    3.5634    0.4046    4.8110 C   0  0  0  0  0
    3.5663    1.0704    3.5826 C   0  0  0  0  0
    5.1394    1.4262    0.7931 N   0  0  0  0  0
    5.5647    2.2757   -0.2077 C   0  0  0  0  0
    4.7970    2.8445   -0.9718 O   0  0  0  0  0
    7.0508    2.4761   -0.2973 C   0  0  0  0  0
    7.6261    3.6559   -0.8191 C   0  0  0  0  0
    9.0298    3.7440   -0.8904 C   0  0  0  0  0
    9.8492    2.7064   -0.4412 C   0  0  0  0  0
    9.2875    1.5448    0.0906 C   0  0  0  0  0
    7.8926    1.4269    0.1261 C   0  0  0  0  0
   10.1725    0.4252    0.5775 C   0  0  0  0  0
   10.4803   -0.4096   -0.5351 O   0  0  0  0  0
   11.6195   -1.1572   -0.4214 C   0  0  0  0  0
   12.1900   -1.5504   -1.6334 C   0  0  0  0  0
   13.3720   -2.2910   -1.6511 C   0  0  0  0  0
   13.9811   -2.6546   -0.4520 C   0  0  0  0  0
   13.3992   -2.2905    0.7617 C   0  0  0  0  0
   12.2147   -1.5488    0.7790 C   0  0  0  0  0
    6.8316    4.8511   -1.3096 C   0  0  0  0  0
    6.1023    5.6249   -0.2172 C   0  0  0  0  0
    7.0502    6.2033    0.7906 C   0  0  0  0  0
    7.3075    5.7408    1.8904 O   0  0  0  0  0
    7.6361    7.3409    0.3730 O   0  0  0  0  0
    1.1846   -0.3792   -0.8239 H   0  0  0  0  0
    1.0402    1.0442    0.2198 H   0  0  0  0  0
    1.4096   -0.5444    0.9187 H   0  0  0  0  0
    3.1750    0.9974   -1.0428 H   0  0  0  0  0
    3.6024   -0.5465   -0.3583 H   0  0  0  0  0
    3.2196    2.0834    1.1813 H   0  0  0  0  0
    3.9501   -1.6305    1.5407 H   0  0  0  0  0
    3.9050   -2.7868    3.7025 H   0  0  0  0  0
    3.6701   -1.5013    5.8099 H   0  0  0  0  0
    3.4746    0.9703    5.7351 H   0  0  0  0  0
    3.4872    2.1560    3.5717 H   0  0  0  0  0
    5.7877    1.2033    1.5360 H   0  0  0  0  0
    9.5059    4.6331   -1.3016 H   0  0  0  0  0
   10.9293    2.8080   -0.5180 H   0  0  0  0  0
    7.4682    0.4846    0.4692 H   0  0  0  0  0
    9.6535   -0.1591    1.3472 H   0  0  0  0  0
   11.0734    0.8663    1.0251 H   0  0  0  0  0
   11.7168   -1.2637   -2.5693 H   0  0  0  0  0
   13.8165   -2.5793   -2.5997 H   0  0  0  0  0
   14.9052   -3.2265   -0.4634 H   0  0  0  0  0
   13.8680   -2.5859    1.6969 H   0  0  0  0  0
   11.7780   -1.2987    1.7402 H   0  0  0  0  0
    6.1266    4.5235   -2.0824 H   0  0  0  0  0
    7.5060    5.5420   -1.8330 H   0  0  0  0  0
    5.3781    5.0081    0.3231 H   0  0  0  0  0
    5.5289    6.4480   -0.6599 H   0  0  0  0  0
    8.1990    7.6045    1.1313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
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 17 18  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 27 28  1  0  0  0
 27 54  1  0  0  0
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 28 29  1  0  0  0
 28 56  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591298

>  <PubChem CID>
23016747

>  <Formula>
C26H27NO4

>  <Molecular Weight>
417.505000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H27NO4/c1-2-24(21-9-5-3-6-10-21)27-26(30)23-17-19(13-14-20(23)15-16-25(28)29)18-31-22-11-7-4-8-12-22/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,30)(H,28,29)

>  <InChI Key>
BUWAGMJUQPCWLH-UHFFFAOYSA-N

