
 CHEMBL1094813

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.4741    0.0318   -3.3251 C   0  0  0  0  0
    5.0261    0.1954   -1.9396 C   0  0  0  0  0
    4.6367    1.2744   -1.1338 C   0  0  0  0  0
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    6.4720   -0.5824   -0.1593 C   0  0  0  0  0
    5.9603   -0.7208   -1.4491 C   0  0  0  0  0
    6.6555    0.6247    2.0347 C   0  0  0  0  0
    4.8876    2.4933    0.9754 O   0  0  0  0  0
    4.6018    3.7684    0.3935 C   0  0  0  0  0
    5.8218    4.6458    0.1820 C   0  0  0  0  0
    5.6661    6.0429    0.1561 C   0  0  0  0  0
    6.7625    6.9097   -0.0373 C   0  0  0  0  0
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    9.3188    7.1930   -0.2497 C   0  0  0  0  0
    9.8838    7.4350    1.1506 C   0  0  0  0  0
   11.1502    8.2326    1.0885 C   0  0  0  0  0
   11.9282    8.3034    0.1512 O   0  0  0  0  0
   11.4270    8.8533    2.2525 O   0  0  0  0  0
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    7.3417    9.1623    0.4451 O   0  0  0  0  0
    5.3315    8.8080   -0.5985 N   0  0  0  0  0
    4.8819   10.1954   -0.5293 C   0  0  0  0  0
    4.0284   10.5524   -1.7752 C   0  0  0  0  0
    2.7407    9.7360   -2.0491 C   0  0  0  0  0
    1.6562    9.8993   -0.9850 C   0  0  0  0  0
    2.1609   10.1532   -3.4075 C   0  0  0  0  0
    4.2273   10.5643    0.7981 C   0  0  0  0  0
    3.9352    9.6134    1.7898 C   0  0  0  0  0
    3.3073    9.9741    2.9889 C   0  0  0  0  0
    2.9559   11.3100    3.2004 C   0  0  0  0  0
    3.2684   12.2882    2.2505 C   0  0  0  0  0
    3.8993   11.9071    1.0583 C   0  0  0  0  0
    2.8701   13.7166    2.4768 C   0  0  0  0  0
    2.9584    8.9203    3.9977 C   0  0  0  0  0
    3.6643    0.7423   -3.5212 H   0  0  0  0  0
    4.0679   -0.9765   -3.4547 H   0  0  0  0  0
    5.2622    0.2017   -4.0654 H   0  0  0  0  0
    3.8975    1.9634   -1.5265 H   0  0  0  0  0
    7.1931   -1.3110    0.2047 H   0  0  0  0  0
    6.2900   -1.5531   -2.0669 H   0  0  0  0  0
    7.1326   -0.3057    2.3610 H   0  0  0  0  0
    5.8758    0.8587    2.7668 H   0  0  0  0  0
    7.4104    1.4171    2.0434 H   0  0  0  0  0
    3.9553    4.2700    1.1248 H   0  0  0  0  0
    4.0183    3.7149   -0.5292 H   0  0  0  0  0
    4.6746    6.4535    0.3330 H   0  0  0  0  0
    9.1840    4.5196   -0.3092 H   0  0  0  0  0
    7.2756    3.0534   -0.0432 H   0  0  0  0  0
    9.1512    8.1316   -0.7890 H   0  0  0  0  0
   10.0595    6.6593   -0.8616 H   0  0  0  0  0
   10.1092    6.4863    1.6505 H   0  0  0  0  0
    9.1588    7.9757    1.7681 H   0  0  0  0  0
   12.2670    9.3250    2.0746 H   0  0  0  0  0
    4.7009    8.1286   -0.9928 H   0  0  0  0  0
    5.7912   10.8107   -0.5871 H   0  0  0  0  0
    4.6824   10.4282   -2.6507 H   0  0  0  0  0
    3.7703   11.6190   -1.7521 H   0  0  0  0  0
    2.9917    8.6717   -2.1207 H   0  0  0  0  0
    1.4720   10.9544   -0.7577 H   0  0  0  0  0
    1.9225    9.3804   -0.0627 H   0  0  0  0  0
    0.7096    9.4605   -1.3197 H   0  0  0  0  0
    1.8755   11.2109   -3.4090 H   0  0  0  0  0
    1.2703    9.5627   -3.6492 H   0  0  0  0  0
    2.8896    9.9949   -4.2092 H   0  0  0  0  0
    4.1867    8.5687    1.6360 H   0  0  0  0  0
    2.4429   11.5937    4.1170 H   0  0  0  0  0
    4.1348   12.6714    0.3195 H   0  0  0  0  0
    3.5491   14.4008    1.9574 H   0  0  0  0  0
    2.9079   13.9677    3.5420 H   0  0  0  0  0
    1.8525   13.8823    2.1094 H   0  0  0  0  0
    2.8928    9.3445    5.0046 H   0  0  0  0  0
    3.7250    8.1384    4.0229 H   0  0  0  0  0
    1.9965    8.4649    3.7422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2  7  1  0  0  0
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  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
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  5  8  1  0  0  0
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 31 68  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1094813

>  <PubChem CID>
11562422

>  <Formula>
C32H39NO4

>  <Molecular Weight>
501.667000

>  <IUPAC Name>
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)OCC2=CC(=C(C=C2)CCC(=O)O)C(=O)NC(CC(C)C)C3=CC(=CC(=C3)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)OCC2=CC(=C(C=C2)CCC(=O)O)C(=O)N[C@H](CC(C)C)C3=CC(=CC(=C3)C)C

>  <InChI Std. ID>
InChI=1S/C32H39NO4/c1-20(2)13-29(27-15-22(4)14-23(5)16-27)33-32(36)28-18-25(9-10-26(28)11-12-31(34)35)19-37-30-17-21(3)7-8-24(30)6/h7-10,14-18,20,29H,11-13,19H2,1-6H3,(H,33,36)(H,34,35)/t29-/m1/s1

>  <InChI Key>
CZGCGANYIFZAMH-GDLZYMKVSA-N

