
 CHEMBL3589791

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.6423    0.7175    2.5595 C   0  0  0  0  0
    3.2127    0.5700    1.1786 C   0  0  0  0  0
    3.0582    1.5672    0.2163 C   0  0  0  0  0
    3.5978    1.4169   -1.0568 C   0  0  0  0  0
    4.3131    0.2578   -1.3757 C   0  0  0  0  0
    4.5232   -0.7613   -0.4294 C   0  0  0  0  0
    3.9664   -0.5717    0.8512 C   0  0  0  0  0
    5.2853   -1.9879   -0.7687 C   0  0  0  0  0
    6.3868   -1.9563   -1.6420 C   0  0  0  0  0
    7.0839   -3.1213   -1.9907 C   0  0  0  0  0
    6.7158   -4.3591   -1.4565 C   0  0  0  0  0
    5.6296   -4.4058   -0.5774 C   0  0  0  0  0
    4.9260   -3.2415   -0.2451 C   0  0  0  0  0
    7.4118   -5.6343   -1.8678 C   0  0  0  0  0
    8.9180   -5.6469   -1.5983 C   0  0  0  0  0
    9.5302   -6.9680   -2.0402 C   0  0  0  0  0
    8.8394   -7.9593   -2.2500 O   0  0  0  0  0
   10.9088   -6.9019   -2.1342 N   0  0  0  0  0
   11.8073   -7.9148   -2.5673 C   0  0  0  0  0
   11.3551   -9.1417   -3.0724 C   0  0  0  0  0
   12.2527  -10.1283   -3.4929 C   0  0  0  0  0
   13.6223   -9.9077   -3.4178 C   0  0  0  0  0
   14.0981   -8.6924   -2.9286 C   0  0  0  0  0
   13.2033   -7.6902   -2.5067 C   0  0  0  0  0
   13.7383   -6.3967   -1.9992 C   0  0  0  0  0
   13.0665   -5.4405   -1.6565 O   0  0  0  0  0
   15.0806   -6.3596   -1.9389 O   0  0  0  0  0
    2.3659    2.6987    0.5415 O   0  0  0  0  0
    1.6716    1.2238    2.5351 H   0  0  0  0  0
    3.3293    1.2881    3.1913 H   0  0  0  0  0
    2.4740   -0.2624    3.0194 H   0  0  0  0  0
    3.4699    2.1820   -1.8161 H   0  0  0  0  0
    4.6982    0.1560   -2.3880 H   0  0  0  0  0
    4.1227   -1.3248    1.6217 H   0  0  0  0  0
    6.7216   -1.0142   -2.0708 H   0  0  0  0  0
    7.9073   -3.0464   -2.6970 H   0  0  0  0  0
    5.3027   -5.3539   -0.1548 H   0  0  0  0  0
    4.0681   -3.3369    0.4173 H   0  0  0  0  0
    7.2213   -5.7972   -2.9368 H   0  0  0  0  0
    6.9475   -6.4838   -1.3496 H   0  0  0  0  0
    9.1157   -5.5178   -0.5275 H   0  0  0  0  0
    9.4130   -4.8303   -2.1359 H   0  0  0  0  0
   11.3496   -6.0314   -1.8304 H   0  0  0  0  0
   10.2969   -9.3672   -3.1633 H   0  0  0  0  0
   11.8712  -11.0706   -3.8801 H   0  0  0  0  0
   14.3175  -10.6784   -3.7421 H   0  0  0  0  0
   15.1740   -8.5372   -2.8818 H   0  0  0  0  0
   15.2928   -5.4690   -1.5897 H   0  0  0  0  0
    2.3625    3.2936   -0.2255 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589791

>  <PubChem CID>
122181105

>  <Formula>
C23H21NO4

>  <Molecular Weight>
375.424000

>  <IUPAC Name>
2-[3-[4-(4-hydroxy-3-methylphenyl)phenyl]propanoylamino]benzoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O)O

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

>  <InChI Key>
BKTDKXZVNLFHBJ-UHFFFAOYSA-N

