
 2-(3-(3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl)propanamido)benzoic acid

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.0600   -0.1224    0.3858 C   0  0  0  0  0
   -2.6042    0.5742   -0.7273 C   0  0  0  0  0
   -1.7559    1.6755   -0.5731 C   0  0  0  0  0
   -1.3469    2.1009    0.6973 C   0  0  0  0  0
   -1.8022    1.3779    1.8263 C   0  0  0  0  0
   -2.6595    0.2753    1.6596 C   0  0  0  0  0
   -1.3855    1.7819    3.1967 C   0  0  0  0  0
   -0.6338    2.7060    3.4616 O   0  0  0  0  0
   -1.9196    1.0232    4.1700 O   0  0  0  0  0
   -0.4901    3.2195    0.8775 N   0  0  0  0  0
   -0.0426    4.1150   -0.0717 C   0  0  0  0  0
   -0.3469    4.1348   -1.2603 O   0  0  0  0  0
    0.8838    5.1700    0.4922 C   0  0  0  0  0
    0.2096    6.5340    0.4162 C   0  0  0  0  0
    1.1195    7.5927    0.9065 C   0  0  0  0  0
    1.5563    7.8210    2.1223 N   0  0  0  0  0
    2.4179    8.8829    1.9350 C   0  0  0  0  0
    2.4932    9.3016    0.6603 N   0  0  0  0  0
    1.6300    8.4477   -0.0217 O   0  0  0  0  0
    3.1900    9.4626    3.0287 C   0  0  0  0  0
    2.8475    9.1874    4.3608 C   0  0  0  0  0
    3.5931    9.7288    5.4117 C   0  0  0  0  0
    4.6869   10.5397    5.1343 C   0  0  0  0  0
    5.0467   10.8260    3.8221 C   0  0  0  0  0
    4.2957   10.2900    2.7714 C   0  0  0  0  0
    5.3912   11.0392    6.1890 O   0  0  0  0  0
   -3.7232   -0.9750    0.2623 H   0  0  0  0  0
   -2.9063    0.2646   -1.7255 H   0  0  0  0  0
   -1.4230    2.1759   -1.4781 H   0  0  0  0  0
   -3.0240   -0.2831    2.5189 H   0  0  0  0  0
   -1.5639    1.3989    5.0027 H   0  0  0  0  0
   -0.2184    3.3971    1.8472 H   0  0  0  0  0
    1.8084    5.1516   -0.0990 H   0  0  0  0  0
    1.1693    4.9351    1.5241 H   0  0  0  0  0
   -0.7047    6.5342    1.0212 H   0  0  0  0  0
   -0.0992    6.7521   -0.6136 H   0  0  0  0  0
    1.9954    8.5504    4.5898 H   0  0  0  0  0
    3.3216    9.5148    6.4416 H   0  0  0  0  0
    5.9010   11.4559    3.5953 H   0  0  0  0  0
    4.5872   10.5155    1.7472 H   0  0  0  0  0
    6.1247   11.5757    5.8467 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
2-(3-(3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl)propanamido)benzoic acid

>  <PubChem CID>
135800177

>  <Formula>
C18H15N3O5

>  <Molecular Weight>
353.334000

>  <IUPAC Name>
2-[3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)17-20-16(26-21-17)10-9-15(23)19-14-4-2-1-3-13(14)18(24)25/h1-8,22H,9-10H2,(H,19,23)(H,24,25)

>  <InChI Key>
GRGWIIOJSGTREV-UHFFFAOYSA-N

