
 CHEMBL235741

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.2532   -2.8162    0.9422 C   0  0  0  0  0
   -1.1639   -1.5454    0.3832 C   0  0  0  0  0
    0.0747   -1.0503   -0.0391 C   0  0  0  0  0
    1.2503   -1.8148    0.0780 C   0  0  0  0  0
    1.1287   -3.0980    0.6425 C   0  0  0  0  0
   -0.1065   -3.5925    1.0744 C   0  0  0  0  0
    2.5617   -1.2888   -0.3670 C   0  0  0  0  0
    2.6860   -0.5104   -1.5308 C   0  0  0  0  0
    3.9234    0.0022   -1.9419 C   0  0  0  0  0
    5.0807   -0.2554   -1.2018 C   0  0  0  0  0
    4.9761   -1.0353   -0.0467 C   0  0  0  0  0
    3.7363   -1.5398    0.3631 C   0  0  0  0  0
    6.4114    0.3189   -1.6214 C   0  0  0  0  0
    7.3850   -0.7480   -2.1211 C   0  0  0  0  0
    8.7078   -0.1197   -2.5284 C   0  0  0  0  0
    9.1242    0.9006   -1.9897 O   0  0  0  0  0
    9.3511   -0.8405   -3.5174 N   0  0  0  0  0
   10.5984   -0.5592   -4.1351 C   0  0  0  0  0
   11.4730    0.4127   -3.6319 C   0  0  0  0  0
   12.6924    0.6825   -4.2614 C   0  0  0  0  0
   13.0604   -0.0145   -5.4061 C   0  0  0  0  0
   12.2121   -0.9929   -5.9201 C   0  0  0  0  0
   10.9856   -1.2765   -5.2920 C   0  0  0  0  0
   10.0933   -2.3199   -5.8652 C   0  0  0  0  0
    9.0359   -2.6911   -5.3799 O   0  0  0  0  0
   10.5457   -2.8436   -7.0177 O   0  0  0  0  0
   -2.2137   -3.2001    1.2749 H   0  0  0  0  0
   -2.0558   -0.9331    0.2790 H   0  0  0  0  0
    0.1124   -0.0439   -0.4510 H   0  0  0  0  0
    2.0024   -3.7381    0.7438 H   0  0  0  0  0
   -0.1691   -4.5859    1.5109 H   0  0  0  0  0
    1.8123   -0.2944   -2.1423 H   0  0  0  0  0
    3.9679    0.6110   -2.8424 H   0  0  0  0  0
    5.8566   -1.2444    0.5569 H   0  0  0  0  0
    3.6979   -2.1195    1.2829 H   0  0  0  0  0
    6.8357    0.8672   -0.7707 H   0  0  0  0  0
    6.2614    1.0683   -2.4099 H   0  0  0  0  0
    6.9434   -1.2878   -2.9668 H   0  0  0  0  0
    7.6008   -1.4812   -1.3346 H   0  0  0  0  0
    8.8307   -1.6172   -3.9302 H   0  0  0  0  0
   11.2414    0.9778   -2.7338 H   0  0  0  0  0
   13.3524    1.4428   -3.8494 H   0  0  0  0  0
   14.0063    0.2021   -5.8965 H   0  0  0  0  0
   12.5167   -1.5286   -6.8164 H   0  0  0  0  0
    9.8613   -3.4944   -7.2804 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235741

>  <PubChem CID>
11617151

>  <Formula>
C22H19NO3

>  <Molecular Weight>
345.398000

>  <IUPAC Name>
2-[3-(4-phenylphenyl)propanoylamino]benzoic acid

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H19NO3/c24-21(23-20-9-5-4-8-19(20)22(25)26)15-12-16-10-13-18(14-11-16)17-6-2-1-3-7-17/h1-11,13-14H,12,15H2,(H,23,24)(H,25,26)

>  <InChI Key>
CAYOKBAXZPGNTO-UHFFFAOYSA-N

