
 CHEMBL119670

 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.6132   -2.4326    0.6880 C   0  0  0  0  0
   -0.8347   -1.3502    0.2786 C   0  0  0  0  0
    0.5504   -1.4894    0.1501 C   0  0  0  0  0
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    2.6352   -2.9216    0.3446 C   0  0  0  0  0
    3.0909   -4.0503    0.2007 O   0  0  0  0  0
    3.4285   -1.7995    0.4709 N   0  0  0  0  0
    4.8748   -1.9080    0.5500 C   0  0  0  0  0
    5.5234   -2.2429   -0.7959 C   0  0  0  0  0
    7.0302   -2.2356   -0.7026 C   0  0  0  0  0
    7.7331   -1.0248   -0.7434 C   0  0  0  0  0
    9.1324   -0.9990   -0.6627 C   0  0  0  0  0
    9.8280   -2.2088   -0.5319 C   0  0  0  0  0
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    7.7417   -3.4326   -0.5557 C   0  0  0  0  0
    9.8983   -4.7259   -0.3300 C   0  0  0  0  0
   10.3049   -5.2837   -1.6858 C   0  0  0  0  0
   11.0588   -6.5639   -1.4973 C   0  0  0  0  0
   12.2526   -6.6700   -1.2659 O   0  0  0  0  0
   10.2683   -7.6514   -1.5548 O   0  0  0  0  0
    9.8782    0.3127   -0.7471 C   0  0  0  0  0
   10.3186    0.6837   -2.1394 C   0  0  0  0  0
    9.3939    0.9512   -3.1458 C   0  0  0  0  0
    9.7209    1.3172   -4.4062 N   0  0  0  0  0
   11.0360    1.4161   -4.6852 C   0  0  0  0  0
   12.0379    1.1733   -3.7607 C   0  0  0  0  0
   11.6712    0.8034   -2.4693 C   0  0  0  0  0
   -2.6903   -2.3225    0.7851 H   0  0  0  0  0
   -1.3095   -0.3983    0.0510 H   0  0  0  0  0
    1.1273   -0.6400   -0.2031 H   0  0  0  0  0
    0.8316   -4.7656    1.0491 H   0  0  0  0  0
   -1.6193   -4.5086    1.2697 H   0  0  0  0  0
    3.0098   -0.9379    0.7922 H   0  0  0  0  0
    5.1251   -2.6689    1.2992 H   0  0  0  0  0
    5.2391   -0.9442    0.9226 H   0  0  0  0  0
    5.2068   -1.5193   -1.5582 H   0  0  0  0  0
    5.1804   -3.2187   -1.1600 H   0  0  0  0  0
    7.1821   -0.0921   -0.8505 H   0  0  0  0  0
   10.9153   -2.2021   -0.4819 H   0  0  0  0  0
    7.2002   -4.3773   -0.5169 H   0  0  0  0  0
    9.2844   -5.4559    0.2135 H   0  0  0  0  0
   10.7836   -4.5674    0.2997 H   0  0  0  0  0
   10.9508   -4.5865   -2.2334 H   0  0  0  0  0
    9.4348   -5.4651   -2.3278 H   0  0  0  0  0
   10.8775   -8.4029   -1.3990 H   0  0  0  0  0
   10.7452    0.2674   -0.0744 H   0  0  0  0  0
    9.2545    1.1229   -0.3455 H   0  0  0  0  0
    8.3251    0.8813   -2.9660 H   0  0  0  0  0
   11.2723    1.7067   -5.7044 H   0  0  0  0  0
   13.0809    1.2721   -4.0397 H   0  0  0  0  0
   12.4435    0.6127   -1.7286 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
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 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119670

>  <PubChem CID>
10500482

>  <Formula>
C24H24N2O3

>  <Molecular Weight>
388.467000

>  <IUPAC Name>
3-[3-(2-benzamidoethyl)-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H24N2O3/c27-23(28)9-8-18-13-19(10-12-26-24(29)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-25-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,26,29)(H,27,28)

>  <InChI Key>
HYXQMEZXMZNHQJ-UHFFFAOYSA-N

