
 CHEMBL172091

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5007    2.9779    6.5672 C   0  0  0  0  0
   -0.4684    3.6671    5.3224 O   0  0  0  0  0
    0.7228    4.2674    4.9851 C   0  0  0  0  0
    0.8729    4.6002    3.6212 C   0  0  0  0  0
    2.0447    5.2213    3.1820 C   0  0  0  0  0
    3.0700    5.5061    4.0921 C   0  0  0  0  0
    2.9237    5.1624    5.4402 C   0  0  0  0  0
    1.7490    4.5542    5.8893 C   0  0  0  0  0
    4.3245    6.1699    3.6710 C   0  0  0  0  0
    5.3488    6.2326    4.3271 O   0  0  0  0  0
    4.2197    6.7696    2.4741 O   0  0  0  0  0
   -0.2036    4.2806    2.7654 N   0  0  0  0  0
   -0.2357    4.3279    1.3875 C   0  0  0  0  0
    0.7000    4.6030    0.6454 O   0  0  0  0  0
   -1.6063    4.0205    0.8144 C   0  0  0  0  0
   -2.2906    5.3012    0.3453 C   0  0  0  0  0
   -2.6708    6.2084    1.4899 C   0  0  0  0  0
   -3.8401    5.9868    2.2211 C   0  0  0  0  0
   -4.1641    6.8099    3.3065 C   0  0  0  0  0
   -3.3381    7.8809    3.6920 C   0  0  0  0  0
   -2.1659    8.0868    2.9446 C   0  0  0  0  0
   -1.8332    7.2630    1.8639 C   0  0  0  0  0
   -3.6887    8.7592    4.8326 C   0  0  0  0  0
   -2.7026    9.2668    5.6987 C   0  0  0  0  0
   -3.0305   10.1113    6.7651 C   0  0  0  0  0
   -4.3575   10.4581    6.9971 C   0  0  0  0  0
   -5.3545    9.9643    6.1623 C   0  0  0  0  0
   -5.0219    9.1291    5.0902 C   0  0  0  0  0
   -0.5038    3.6826    7.4046 H   0  0  0  0  0
    0.3273    2.2656    6.6514 H   0  0  0  0  0
   -1.4335    2.4071    6.6076 H   0  0  0  0  0
    2.1724    5.5007    2.1412 H   0  0  0  0  0
    3.7216    5.3793    6.1485 H   0  0  0  0  0
    1.6646    4.3244    6.9453 H   0  0  0  0  0
    5.0942    7.1833    2.3280 H   0  0  0  0  0
   -1.0289    3.9497    3.2570 H   0  0  0  0  0
   -2.2230    3.4814    1.5422 H   0  0  0  0  0
   -1.4593    3.3419   -0.0348 H   0  0  0  0  0
   -3.1964    5.0445   -0.2183 H   0  0  0  0  0
   -1.6452    5.8452   -0.3560 H   0  0  0  0  0
   -4.5100    5.1724    1.9559 H   0  0  0  0  0
   -5.0757    6.5937    3.8594 H   0  0  0  0  0
   -1.4930    8.9063    3.1874 H   0  0  0  0  0
   -0.9072    7.4509    1.3227 H   0  0  0  0  0
   -1.6569    9.0020    5.5571 H   0  0  0  0  0
   -2.2464   10.4953    7.4122 H   0  0  0  0  0
   -4.6138   11.1133    7.8253 H   0  0  0  0  0
   -6.3930   10.2329    6.3368 H   0  0  0  0  0
   -5.8238    8.7818    4.4428 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL172091

>  <PubChem CID>
44385199

>  <Formula>
C23H21NO4

>  <Molecular Weight>
375.424000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H21NO4/c1-28-21-13-12-19(23(26)27)15-20(21)24-22(25)14-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-8,10-13,15H,9,14H2,1H3,(H,24,25)(H,26,27)

>  <InChI Key>
BMSLDQARKSXODW-UHFFFAOYSA-N

