
 CHEMBL2296900

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.1458    0.2264   -0.5129 C   0  0  0  0  0
    2.5580   -0.1345   -0.2196 C   0  0  0  0  0
    3.1235   -1.4059   -0.1994 C   0  0  0  0  0
    4.4499   -1.3126    0.1311 O   0  0  0  0  0
    4.7407   -0.0010    0.3150 C   0  0  0  0  0
    3.6161    0.7818    0.0985 C   0  0  0  0  0
    3.7405    2.1844    0.2193 C   0  0  0  0  0
    4.9848    2.7096    0.6135 C   0  0  0  0  0
    6.0896    1.8789    0.8268 C   0  0  0  0  0
    5.9919    0.4955    0.6693 C   0  0  0  0  0
    2.6324    2.9513   -0.0305 O   0  0  0  0  0
    2.8822    4.2682   -0.5212 C   0  0  0  0  0
    1.6931    4.7055   -1.3571 C   0  0  0  0  0
    0.4073    4.7330   -0.7633 C   0  0  0  0  0
   -0.6344    5.1503   -1.6130 C   0  0  0  0  0
   -1.9413    5.2781   -1.3546 N   0  0  0  0  0
   -2.5168    5.7204   -2.5348 O   0  0  0  0  0
   -1.5777    5.8776   -3.5411 N   0  0  0  0  0
   -0.4045    5.5303   -2.9993 C   0  0  0  0  0
    0.8732    5.5057   -3.5841 C   0  0  0  0  0
    1.9038    5.0833   -2.7204 C   0  0  0  0  0
    2.5605   -2.7084   -0.4573 C   0  0  0  0  0
    1.4105   -2.9831   -0.7716 O   0  0  0  0  0
    3.4716   -3.6993   -0.3214 O   0  0  0  0  0
    0.4793   -0.6383   -0.4596 H   0  0  0  0  0
    1.0653    0.6594   -1.5148 H   0  0  0  0  0
    0.7767    0.9597    0.2117 H   0  0  0  0  0
    5.1149    3.7768    0.7711 H   0  0  0  0  0
    7.0418    2.3153    1.1221 H   0  0  0  0  0
    6.8359   -0.1653    0.8261 H   0  0  0  0  0
    3.7881    4.3031   -1.1392 H   0  0  0  0  0
    3.0000    4.9587    0.3226 H   0  0  0  0  0
    0.2276    4.4446    0.2652 H   0  0  0  0  0
    1.0477    5.7856   -4.6147 H   0  0  0  0  0
    2.9149    5.0407   -3.1303 H   0  0  0  0  0
    2.9601   -4.5074   -0.5238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2296900

>  <PubChem CID>
76320429

>  <Formula>
C17H12N2O5

>  <Molecular Weight>
324.292000

>  <IUPAC Name>
4-(2,1,3-benzoxadiazol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(OC2=C1C(=CC=C2)OCC3=CC4=NON=C4C=C3)C(=O)O

>  <Isomeric SMILES>
CC1=C(OC2=C1C(=CC=C2)OCC3=CC4=NON=C4C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H12N2O5/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)

>  <InChI Key>
CMIBWCCRWSUGLJ-UHFFFAOYSA-N

