
 CHEMBL3589793

 46 48  0  0  0  0  0  0  0  0999 V2000
    6.7101    5.8683   -3.4239 C   0  0  0  0  0
    5.4170    5.4463   -3.7106 C   0  0  0  0  0
    4.3979    5.5971   -2.7644 C   0  0  0  0  0
    4.6540    6.1708   -1.5129 C   0  0  0  0  0
    5.9750    6.5892   -1.2218 C   0  0  0  0  0
    6.9905    6.4379   -2.1839 C   0  0  0  0  0
    6.3077    7.1692    0.1097 C   0  0  0  0  0
    5.5105    7.4040    1.0042 O   0  0  0  0  0
    7.6233    7.3924    0.2821 O   0  0  0  0  0
    3.6363    6.3418   -0.5403 N   0  0  0  0  0
    2.3020    5.9931   -0.6121 C   0  0  0  0  0
    1.7312    5.4602   -1.5586 O   0  0  0  0  0
    1.5260    6.3715    0.6379 C   0  0  0  0  0
    0.7853    7.6937    0.4546 C   0  0  0  0  0
    1.7166    8.8741    0.3284 C   0  0  0  0  0
    2.0530    9.3755   -0.9320 C   0  0  0  0  0
    2.9622   10.4305   -1.0580 C   0  0  0  0  0
    3.5701   11.0145    0.0663 C   0  0  0  0  0
    3.2159   10.5015    1.3265 C   0  0  0  0  0
    2.3014    9.4498    1.4588 C   0  0  0  0  0
    4.5477   12.1174   -0.0748 C   0  0  0  0  0
    5.4744   12.1395   -1.1320 C   0  0  0  0  0
    6.3854   13.1858   -1.2652 C   0  0  0  0  0
    6.4070   14.2301   -0.3477 C   0  0  0  0  0
    5.5093   14.2354    0.7127 C   0  0  0  0  0
    4.5866   13.1884    0.8413 C   0  0  0  0  0
    7.3142   15.2377   -0.5049 O   0  0  0  0  0
    7.2445   13.1685   -2.2951 F   0  0  0  0  0
    7.4996    5.7506   -4.1619 H   0  0  0  0  0
    5.1916    4.9972   -4.6753 H   0  0  0  0  0
    3.4063    5.2537   -3.0420 H   0  0  0  0  0
    8.0089    6.7574   -1.9743 H   0  0  0  0  0
    7.6937    7.7457    1.1937 H   0  0  0  0  0
    3.9324    6.8279    0.3094 H   0  0  0  0  0
    2.1940    6.4053    1.5066 H   0  0  0  0  0
    0.8070    5.5665    0.8320 H   0  0  0  0  0
    0.1212    7.8595    1.3124 H   0  0  0  0  0
    0.1318    7.6438   -0.4258 H   0  0  0  0  0
    1.6229    8.9385   -1.8318 H   0  0  0  0  0
    3.1861   10.7930   -2.0593 H   0  0  0  0  0
    3.6681   10.9019    2.2314 H   0  0  0  0  0
    2.0638    9.0772    2.4529 H   0  0  0  0  0
    5.5105   11.3397   -1.8661 H   0  0  0  0  0
    5.5035   15.0386    1.4431 H   0  0  0  0  0
    3.8787   13.2264    1.6679 H   0  0  0  0  0
    7.1912   15.8913    0.2019 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589793

>  <PubChem CID>
122181107

>  <Formula>
C22H18FNO4

>  <Molecular Weight>
379.387000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H18FNO4/c23-18-13-16(10-11-20(18)25)15-8-5-14(6-9-15)7-12-21(26)24-19-4-2-1-3-17(19)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28)

>  <InChI Key>
BAFFLNNSUBCTIE-UHFFFAOYSA-N

