
 CHEMBL2022247

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.7527    0.2818    1.8679 C   0  0  0  0  0
    2.0678    0.5230    1.1702 C   0  0  0  0  0
    2.7132   -0.4723    0.3872 C   0  0  0  0  0
    3.9406   -0.1335   -0.2518 C   0  0  0  0  0
    4.5052    1.1408   -0.0678 C   0  0  0  0  0
    3.8573    2.1033    0.6948 C   0  0  0  0  0
    2.6417    1.8016    1.2966 C   0  0  0  0  0
    4.7103   -1.1099   -1.1096 C   0  0  0  0  0
    2.1461   -1.8365    0.2533 C   0  0  0  0  0
    2.8856   -2.9563    0.6686 C   0  0  0  0  0
    2.4198   -4.2679    0.4782 C   0  0  0  0  0
    1.1579   -4.4635   -0.0876 C   0  0  0  0  0
    0.3885   -3.3654   -0.4718 C   0  0  0  0  0
    0.8872   -2.0669   -0.3212 C   0  0  0  0  0
    3.3304   -5.4258    0.8030 C   0  0  0  0  0
    4.1035   -5.6976   -0.3665 O   0  0  0  0  0
    5.3725   -6.1852   -0.2298 C   0  0  0  0  0
    6.0627   -6.3614    0.9664 C   0  0  0  0  0
    7.3593   -6.8371    0.9062 C   0  0  0  0  0
    7.9921   -7.1508   -0.2864 C   0  0  0  0  0
    7.3263   -6.9809   -1.4861 C   0  0  0  0  0
    6.0104   -6.4979   -1.4480 C   0  0  0  0  0
    9.3929   -7.5703    0.0023 C   0  0  0  0  0
    9.2640   -7.7798    1.5229 C   0  0  0  0  0
    8.1423   -7.0147    2.0162 O   0  0  0  0  0
    9.8638   -8.8119   -0.7470 C   0  0  0  0  0
   11.2426   -9.2361   -0.3150 C   0  0  0  0  0
   11.7497   -9.0915    0.7865 O   0  0  0  0  0
   11.9070   -9.8787   -1.2931 O   0  0  0  0  0
   -0.0723    0.3625    1.1532 H   0  0  0  0  0
    0.5825    1.0227    2.6573 H   0  0  0  0  0
    0.7308   -0.6989    2.3520 H   0  0  0  0  0
    5.4582    1.3894   -0.5303 H   0  0  0  0  0
    4.2989    3.0882    0.8189 H   0  0  0  0  0
    2.1435    2.5709    1.8830 H   0  0  0  0  0
    4.0416   -1.7213   -1.7228 H   0  0  0  0  0
    5.3319   -1.7563   -0.4819 H   0  0  0  0  0
    5.3712   -0.5831   -1.8068 H   0  0  0  0  0
    3.8683   -2.8065    1.1144 H   0  0  0  0  0
    0.7776   -5.4688   -0.2521 H   0  0  0  0  0
   -0.5917   -3.5193   -0.9158 H   0  0  0  0  0
    0.2868   -1.2302   -0.6712 H   0  0  0  0  0
    2.7496   -6.3173    1.0648 H   0  0  0  0  0
    3.9259   -5.1379    1.6738 H   0  0  0  0  0
    5.6496   -6.1416    1.9403 H   0  0  0  0  0
    7.8007   -7.1946   -2.4385 H   0  0  0  0  0
    5.4702   -6.3482   -2.3815 H   0  0  0  0  0
   10.0624   -6.7231   -0.1951 H   0  0  0  0  0
    9.0854   -8.8303    1.7851 H   0  0  0  0  0
   10.1647   -7.4447    2.0479 H   0  0  0  0  0
    9.8891   -8.5941   -1.8223 H   0  0  0  0  0
    9.1822   -9.6575   -0.5976 H   0  0  0  0  0
   12.7617  -10.1310   -0.8832 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022247

>  <PubChem CID>
23111781

>  <Formula>
C25H24O4

>  <Molecular Weight>
388.463000

>  <IUPAC Name>
2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24O4/c1-16-5-3-6-17(2)25(16)19-8-4-7-18(11-19)14-28-21-9-10-22-20(12-24(26)27)15-29-23(22)13-21/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,27)

>  <InChI Key>
CRHVDPHBIBYCLD-UHFFFAOYSA-N

