
 67572-43-4

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.6454   -0.3524    0.1198 C   0  0  0  0  0
   -2.0850    0.9723    0.2368 O   0  0  0  0  0
   -0.7573    0.6982    0.1413 C   0  0  0  0  0
   -0.5081   -0.6437   -0.0172 C   0  0  0  0  0
   -1.6489   -1.3833   -0.0421 O   0  0  0  0  0
    0.7744   -1.1379   -0.1353 C   0  0  0  0  0
    1.8468   -0.2306   -0.0916 C   0  0  0  0  0
    1.5750    1.1495    0.0722 C   0  0  0  0  0
    0.2621    1.6220    0.1905 C   0  0  0  0  0
    3.2096   -0.7302   -0.2227 C   0  0  0  0  0
    3.6482   -1.9646   -0.3673 N   0  0  0  0  0
    5.0202   -1.8802   -0.4700 N   0  0  0  0  0
    5.3265   -0.6015   -0.3868 C   0  0  0  0  0
    4.2244    0.1898   -0.2107 O   0  0  0  0  0
    6.9390    0.0353   -0.4929 S   0  0  0  0  0
    7.7438   -1.3126   -1.4074 C   0  0  0  0  0
    7.1223   -1.5211   -2.7697 C   0  0  0  0  0
    6.4724   -0.7259   -3.4297 O   0  0  0  0  0
    7.4043   -2.7420   -3.2717 O   0  0  0  0  0
   -3.2285   -0.5674    1.0226 H   0  0  0  0  0
   -3.3166   -0.3741   -0.7465 H   0  0  0  0  0
    0.9384   -2.2042   -0.2619 H   0  0  0  0  0
    2.3907    1.8702    0.1065 H   0  0  0  0  0
    0.0536    2.6789    0.3147 H   0  0  0  0  0
    7.6769   -2.2352   -0.8228 H   0  0  0  0  0
    8.7991   -1.0610   -1.5478 H   0  0  0  0  0
    6.9262   -2.7627   -4.1280 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  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 22  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 26  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
M  END

>  <Chemical Name>
67572-43-4

>  <PubChem CID>
1084438

>  <Formula>
C11H8N2O5S

>  <Molecular Weight>
280.254000

>  <IUPAC Name>
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)SCC(=O)O

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)SCC(=O)O

>  <InChI Std. ID>
InChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)

>  <InChI Key>
ANWYZYDPQJWUFS-UHFFFAOYSA-N

