
 SCHEMBL706127

 62 64  0  0  0  0  0  0  0  0999 V2000
   10.1855    5.0206    1.7652 C   0  0  0  0  0
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    7.7704    4.5730    3.0228 O   0  0  0  0  0
    6.5365    4.4137    3.7113 C   0  0  0  0  0
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    5.5666    0.9626    0.0413 O   0  0  0  0  0
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    5.2878   -4.1929   -3.8668 C   0  0  0  0  0
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    8.4653   -1.2048    0.6844 C   0  0  0  0  0
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    9.0348   -2.6761    7.0718 O   0  0  0  0  0
    9.2151   -4.6740    6.0920 O   0  0  0  0  0
   10.8629    3.2855   -0.2972 O   0  0  0  0  0
   11.2111    2.5455   -1.4549 C   0  0  0  0  0
    9.8393    5.9258    1.2589 H   0  0  0  0  0
   11.2342    4.8494    1.5032 H   0  0  0  0  0
   10.1697    5.1865    2.8476 H   0  0  0  0  0
    9.0609    1.2998   -0.8908 H   0  0  0  0  0
    6.2970    2.4197    2.1584 H   0  0  0  0  0
    6.4824    5.1895    4.4810 H   0  0  0  0  0
    6.4860    3.4446    4.2164 H   0  0  0  0  0
    5.6868    4.5543    3.0337 H   0  0  0  0  0
    5.1492   -1.3784    0.4792 H   0  0  0  0  0
    6.3506   -2.6531    0.5556 H   0  0  0  0  0
    6.8837   -2.3090   -1.8728 H   0  0  0  0  0
    5.7192   -0.9974   -1.9539 H   0  0  0  0  0
    3.8812   -2.6051   -1.2625 H   0  0  0  0  0
    5.0484   -3.9101   -1.2311 H   0  0  0  0  0
    5.9820   -4.8376   -3.3327 H   0  0  0  0  0
    5.6203   -5.1853   -5.7511 H   0  0  0  0  0
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    8.7677    0.1591    3.0528 H   0  0  0  0  0
    9.3536   -4.8653    7.0430 H   0  0  0  0  0
   10.4788    2.6991   -2.2570 H   0  0  0  0  0
   11.3318    1.4792   -1.2297 H   0  0  0  0  0
   12.1783    2.9159   -1.8143 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  2  0  0  0
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  6  7  2  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL706127

>  <PubChem CID>
66774140

>  <Formula>
C27H29NO5

>  <Molecular Weight>
447.531000

>  <IUPAC Name>
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]benzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1OC)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)C(=O)O)OC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1OC)C(=O)N(CCCC2=CC=CC=C2)CC3=CC=C(C=C3)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C27H29NO5/c1-19-24(32-2)16-23(17-25(19)33-3)26(29)28(15-7-10-20-8-5-4-6-9-20)18-21-11-13-22(14-12-21)27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18H2,1-3H3,(H,30,31)

>  <InChI Key>
FUGVFRBSJDQBGV-UHFFFAOYSA-N

