
 CHEMBL3780505

 43 46  0  0  0  0  0  0  0  0999 V2000
   -2.8800   -1.0626    0.0547 C   0  0  0  0  0
   -2.5403    0.4374   -0.0088 C   0  0  0  0  0
   -1.0962    0.3080   -0.3540 C   0  0  0  0  0
   -0.6760   -0.9816   -0.0644 C   0  0  0  0  0
   -1.6800   -1.7988    0.3887 O   0  0  0  0  0
    0.6402   -1.3793   -0.1872 C   0  0  0  0  0
    1.5667   -0.4384   -0.6401 C   0  0  0  0  0
    1.1418    0.8667   -0.9563 C   0  0  0  0  0
   -0.1967    1.2526   -0.8109 C   0  0  0  0  0
    2.9102   -0.6602   -0.8048 O   0  0  0  0  0
    3.3726   -1.9793   -0.5054 C   0  0  0  0  0
    4.8459   -1.9996   -0.7115 C   0  0  0  0  0
    5.5341   -2.3643   -1.7754 N   0  0  0  0  0
    6.8413   -2.2248   -1.3791 C   0  0  0  0  0
    6.9072   -1.7951   -0.0715 C   0  0  0  0  0
    5.6161   -1.6524    0.3676 O   0  0  0  0  0
    7.9712   -1.4819    0.8736 C   0  0  0  0  0
    7.6846   -1.0933    2.1912 C   0  0  0  0  0
    8.7104   -0.7835    3.0887 C   0  0  0  0  0
   10.0394   -0.8589    2.6811 C   0  0  0  0  0
   10.3433   -1.2478    1.3789 C   0  0  0  0  0
    9.3165   -1.5584    0.4822 C   0  0  0  0  0
   -2.7116    1.1558    1.3321 C   0  0  0  0  0
   -4.1175    1.1335    1.8620 C   0  0  0  0  0
   -4.4320    1.2010    3.0382 O   0  0  0  0  0
   -5.0666    1.0983    0.9108 O   0  0  0  0  0
   -3.6576   -1.3057    0.7850 H   0  0  0  0  0
   -3.2225   -1.4243   -0.9245 H   0  0  0  0  0
   -3.1154    0.9260   -0.8027 H   0  0  0  0  0
    0.8984   -2.3961    0.0745 H   0  0  0  0  0
    1.8718    1.5929   -1.3099 H   0  0  0  0  0
   -0.5054    2.2676   -1.0379 H   0  0  0  0  0
    2.9072   -2.7067   -1.1804 H   0  0  0  0  0
    3.1531   -2.2379    0.5373 H   0  0  0  0  0
    7.6572   -2.4455   -2.0521 H   0  0  0  0  0
    6.6542   -1.0244    2.5342 H   0  0  0  0  0
    8.4682   -0.4810    4.1044 H   0  0  0  0  0
   10.8373   -0.6136    3.3772 H   0  0  0  0  0
   11.3802   -1.3074    1.0581 H   0  0  0  0  0
    9.5863   -1.8566   -0.5280 H   0  0  0  0  0
   -2.4117    2.2063    1.2367 H   0  0  0  0  0
   -2.0698    0.6985    2.0961 H   0  0  0  0  0
   -5.9062    1.1332    1.4193 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3780505

>  <PubChem CID>
127032237

>  <Formula>
C20H17NO5

>  <Molecular Weight>
351.358000

>  <IUPAC Name>
2-[6-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=NC=C(O3)C4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=NC=C(O3)C4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17NO5/c22-20(23)8-14-11-25-17-9-15(6-7-16(14)17)24-12-19-21-10-18(26-19)13-4-2-1-3-5-13/h1-7,9-10,14H,8,11-12H2,(H,22,23)

>  <InChI Key>
ACIPEPWXUJKTQO-UHFFFAOYSA-N

