
 CHEMBL3286417

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.0880   -1.0798   -2.9630 C   0  0  0  0  0
    3.6831   -0.5577   -1.5984 C   0  0  0  0  0
    4.6768    0.3636   -1.1560 O   0  0  0  0  0
    4.3734    0.9511    0.1178 C   0  0  0  0  0
    4.9442    0.0751    1.2325 C   0  0  0  0  0
    4.5544    0.5867    2.5820 C   0  0  0  0  0
    5.2840    1.1371    3.3878 O   0  0  0  0  0
    3.2645    0.3437    2.8808 O   0  0  0  0  0
    4.9333    2.3639    0.0786 C   0  0  0  0  0
    4.0620    3.4549   -0.0807 C   0  0  0  0  0
    4.5546    4.7613   -0.1305 C   0  0  0  0  0
    5.9243    4.9930   -0.0459 C   0  0  0  0  0
    6.8027    3.9274    0.1284 C   0  0  0  0  0
    6.3114    2.6196    0.1680 C   0  0  0  0  0
    6.3444    6.2944   -0.0766 O   0  0  0  0  0
    7.2642    6.5735   -1.1389 C   0  0  0  0  0
    6.5284    7.0557   -2.3658 C   0  0  0  0  0
    6.2470    8.4162   -2.5429 C   0  0  0  0  0
    5.5525    8.8556   -3.6726 C   0  0  0  0  0
    5.1245    7.9424   -4.6427 C   0  0  0  0  0
    5.3825    6.5800   -4.4549 C   0  0  0  0  0
    6.0806    6.1410   -3.3287 C   0  0  0  0  0
    4.3492    8.4171   -5.8357 C   0  0  0  0  0
    3.3597   -1.8058   -3.3343 H   0  0  0  0  0
    5.0723   -1.5564   -2.9178 H   0  0  0  0  0
    4.1640   -0.2575   -3.6813 H   0  0  0  0  0
    3.6019   -1.3911   -0.8927 H   0  0  0  0  0
    2.7128   -0.0531   -1.6710 H   0  0  0  0  0
    3.2843    1.0216    0.2397 H   0  0  0  0  0
    6.0362   -0.0058    1.1826 H   0  0  0  0  0
    4.5878   -0.9592    1.1450 H   0  0  0  0  0
    3.1659    0.6958    3.7917 H   0  0  0  0  0
    2.9899    3.2970   -0.1720 H   0  0  0  0  0
    3.8722    5.5983   -0.2534 H   0  0  0  0  0
    7.8687    4.0980    0.2422 H   0  0  0  0  0
    7.0207    1.8023    0.2702 H   0  0  0  0  0
    7.9180    5.7290   -1.3909 H   0  0  0  0  0
    7.9337    7.3663   -0.7831 H   0  0  0  0  0
    6.5617    9.1424   -1.7967 H   0  0  0  0  0
    5.3425    9.9154   -3.7886 H   0  0  0  0  0
    5.0373    5.8471   -5.1824 H   0  0  0  0  0
    6.2623    5.0760   -3.1981 H   0  0  0  0  0
    4.3401    7.6635   -6.6297 H   0  0  0  0  0
    4.8015    9.3235   -6.2506 H   0  0  0  0  0
    3.3150    8.6312   -5.5485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3286417

>  <PubChem CID>
58172957

>  <Formula>
C19H22O4

>  <Molecular Weight>
314.381000

>  <IUPAC Name>
3-ethoxy-3-[4-[(4-methylphenyl)methoxy]phenyl]propanoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C

>  <Isomeric SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C

>  <InChI Std. ID>
InChI=1S/C19H22O4/c1-3-22-18(12-19(20)21)16-8-10-17(11-9-16)23-13-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,20,21)

>  <InChI Key>
ABIQGAQPWFFGHU-UHFFFAOYSA-N

