
 ONO-AE2-227

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.9247    0.9702   -1.0544 C   0  0  0  0  0
    5.2200    1.8876   -0.0509 C   0  0  0  0  0
    4.1842    1.1835    0.8365 C   0  0  0  0  0
    2.8561    1.6517    0.7179 C   0  0  0  0  0
    1.8211    1.1083    1.4706 C   0  0  0  0  0
    2.0862    0.0836    2.3681 C   0  0  0  0  0
    3.3834   -0.4182    2.5216 C   0  0  0  0  0
    3.6007   -1.4557    3.4456 C   0  0  0  0  0
    4.8670   -1.9989    3.6338 C   0  0  0  0  0
    5.9323   -1.5033    2.9005 C   0  0  0  0  0
    5.7312   -0.4610    1.9873 C   0  0  0  0  0
    4.4593    0.1181    1.7572 C   0  0  0  0  0
    6.2394    2.7184    0.7465 C   0  0  0  0  0
    7.2565    2.1990    1.2013 O   0  0  0  0  0
    5.8982    4.0651    0.8573 N   0  0  0  0  0
    6.5676    5.0617    1.6196 C   0  0  0  0  0
    7.6778    4.7599    2.4224 C   0  0  0  0  0
    8.2671    5.7177    3.2534 C   0  0  0  0  0
    7.7462    7.0000    3.3142 C   0  0  0  0  0
    6.6709    7.3367    2.4997 C   0  0  0  0  0
    6.0930    6.3939    1.6179 C   0  0  0  0  0
    5.0387    6.9130    0.6546 C   0  0  0  0  0
    5.5547    7.1417   -0.7594 C   0  0  0  0  0
    6.6838    7.9684   -0.9430 C   0  0  0  0  0
    7.1848    8.2525   -2.2154 C   0  0  0  0  0
    6.5582    7.7344   -3.3415 C   0  0  0  0  0
    5.4314    6.9297   -3.1927 C   0  0  0  0  0
    4.9274    6.6319   -1.9135 C   0  0  0  0  0
    3.7623    5.7257   -1.8310 C   0  0  0  0  0
    3.6036    4.8440   -1.0094 O   0  0  0  0  0
    2.8518    5.9889   -2.7852 O   0  0  0  0  0
    6.5206    1.5735   -1.7501 H   0  0  0  0  0
    5.1997    0.3972   -1.6415 H   0  0  0  0  0
    6.6172    0.2641   -0.5926 H   0  0  0  0  0
    4.6769    2.5927   -0.6916 H   0  0  0  0  0
    2.6145    2.4577    0.0268 H   0  0  0  0  0
    0.8082    1.4856    1.3609 H   0  0  0  0  0
    1.2643   -0.3237    2.9536 H   0  0  0  0  0
    2.7757   -1.8511    4.0350 H   0  0  0  0  0
    5.0195   -2.7989    4.3526 H   0  0  0  0  0
    6.9290   -1.9145    3.0382 H   0  0  0  0  0
    6.6127   -0.1045    1.4663 H   0  0  0  0  0
    5.0551    4.3536    0.3671 H   0  0  0  0  0
    8.1209    3.7701    2.4390 H   0  0  0  0  0
    9.1258    5.4451    3.8614 H   0  0  0  0  0
    8.1858    7.7387    3.9784 H   0  0  0  0  0
    6.2941    8.3574    2.5361 H   0  0  0  0  0
    4.6577    7.8815    1.0098 H   0  0  0  0  0
    4.1630    6.2643    0.7089 H   0  0  0  0  0
    7.1973    8.3998   -0.0854 H   0  0  0  0  0
    8.0675    8.8788   -2.3222 H   0  0  0  0  0
    6.9479    7.9524   -4.3324 H   0  0  0  0  0
    4.9521    6.5241   -4.0813 H   0  0  0  0  0
    2.1232    5.3533   -2.6288 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 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
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 26 27  1  0  0  0
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M  END

>  <Chemical Name>
ONO-AE2-227

>  <PubChem CID>
5311232

>  <Formula>
C27H23NO3

>  <Molecular Weight>
409.485000

>  <IUPAC Name>
2-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H23NO3/c1-18(22-15-8-12-19-9-2-5-13-23(19)22)26(29)28-25-16-7-4-11-21(25)17-20-10-3-6-14-24(20)27(30)31/h2-16,18H,17H2,1H3,(H,28,29)(H,30,31)

>  <InChI Key>
BLJLWFKNTKAUDA-UHFFFAOYSA-N

