
 CHEMBL3968537

 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.0193   -5.9512    0.1591 C   0  0  0  0  0
   -3.8254   -5.0131   -0.0937 C   0  0  0  0  0
   -3.7443   -5.5891   -1.5300 C   0  0  0  0  0
   -4.4985   -6.8296   -0.9900 C   0  0  0  0  0
   -4.4462   -4.8569   -2.5602 O   0  0  0  0  0
   -3.8821   -3.7056   -3.0529 C   0  0  0  0  0
   -2.5156   -3.4552   -3.1059 C   0  0  0  0  0
   -2.0539   -2.2779   -3.6913 C   0  0  0  0  0
   -2.9567   -1.3568   -4.2305 C   0  0  0  0  0
   -4.3450   -1.5796   -4.1878 C   0  0  0  0  0
   -4.7827   -2.7744   -3.5855 C   0  0  0  0  0
   -5.3022   -0.6063   -4.7703 C   0  0  0  0  0
   -5.0629    0.7853   -4.6927 C   0  0  0  0  0
   -5.9691    1.6970   -5.2716 C   0  0  0  0  0
   -7.1012    1.1951   -5.8962 C   0  0  0  0  0
   -7.3998   -0.1573   -5.9942 C   0  0  0  0  0
   -6.4726   -1.0431   -5.4262 C   0  0  0  0  0
   -7.8599    2.2103   -6.3918 O   0  0  0  0  0
   -7.2187    3.3743   -6.0863 C   0  0  0  0  0
   -6.0507    3.1099   -5.4022 C   0  0  0  0  0
   -7.8824    4.6243   -6.5332 C   0  0  0  0  0
   -9.1836    4.8616   -5.7747 C   0  0  0  0  0
   -9.8498    6.1230   -6.2379 C   0  0  0  0  0
   -9.4364    6.9219   -7.0604 O   0  0  0  0  0
  -11.0276    6.3281   -5.6156 O   0  0  0  0  0
   -5.0510   -6.4272    1.1417 H   0  0  0  0  0
   -5.9933   -5.4924   -0.0481 H   0  0  0  0  0
   -2.9435   -5.2344    0.5183 H   0  0  0  0  0
   -4.0558   -3.9468   -0.0100 H   0  0  0  0  0
   -2.7354   -5.8707   -1.8513 H   0  0  0  0  0
   -5.2685   -7.2458   -1.6461 H   0  0  0  0  0
   -3.8341   -7.6400   -0.6667 H   0  0  0  0  0
   -1.7881   -4.1633   -2.7269 H   0  0  0  0  0
   -0.9858   -2.0829   -3.7472 H   0  0  0  0  0
   -2.5555   -0.4658   -4.7081 H   0  0  0  0  0
   -5.8451   -2.9980   -3.5160 H   0  0  0  0  0
   -4.1854    1.1727   -4.1843 H   0  0  0  0  0
   -8.2963   -0.5044   -6.4934 H   0  0  0  0  0
   -6.6785   -2.1091   -5.5203 H   0  0  0  0  0
   -5.3426    3.8423   -5.0425 H   0  0  0  0  0
   -8.0771    4.5641   -7.6122 H   0  0  0  0  0
   -7.2027    5.4736   -6.3877 H   0  0  0  0  0
   -8.9863    4.9479   -4.7011 H   0  0  0  0  0
   -9.8764    4.0286   -5.9396 H   0  0  0  0  0
  -11.3611    7.1664   -5.9981 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3968537

>  <PubChem CID>
134151115

>  <Formula>
C21H20O4

>  <Molecular Weight>
336.387000

>  <IUPAC Name>
3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C1)OC2=CC=CC(=C2)C3=CC4=C(C=C3)OC(=C4)CCC(=O)O

>  <Isomeric SMILES>
C1CC(C1)OC2=CC=CC(=C2)C3=CC4=C(C=C3)OC(=C4)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20O4/c22-21(23)10-8-19-13-16-11-15(7-9-20(16)25-19)14-3-1-6-18(12-14)24-17-4-2-5-17/h1,3,6-7,9,11-13,17H,2,4-5,8,10H2,(H,22,23)

>  <InChI Key>
AIGFQVBWSVEVLF-UHFFFAOYSA-N

