
 CHEMBL3601053

 40 42  0  0  0  0  0  0  0  0999 V2000
   11.1577    6.0216    6.1891 C   0  0  0  0  0
   10.2443    5.0649    6.6272 C   0  0  0  0  0
    9.6735    4.1712    5.7160 C   0  0  0  0  0
   10.0085    4.2250    4.3546 C   0  0  0  0  0
   10.9301    5.1958    3.9306 C   0  0  0  0  0
   11.5018    6.0877    4.8416 C   0  0  0  0  0
    9.4318    3.3087    3.3775 C   0  0  0  0  0
    9.5791    3.2714    2.0703 N   0  0  0  0  0
    8.8221    2.1772    1.7199 C   0  0  0  0  0
    8.1963    1.5785    2.7435 N   0  0  0  0  0
    8.6077    2.3246    3.8493 O   0  0  0  0  0
    8.6729    1.7219    0.3083 C   0  0  0  0  0
    9.5673    0.6583   -0.0502 O   0  0  0  0  0
   10.7829    0.9825   -0.5838 C   0  0  0  0  0
   11.3757    2.2430   -0.5852 C   0  0  0  0  0
   12.6338    2.4312   -1.1690 C   0  0  0  0  0
   13.3229    1.3601   -1.7512 C   0  0  0  0  0
   12.7274    0.0946   -1.7406 C   0  0  0  0  0
   11.4700   -0.0893   -1.1580 C   0  0  0  0  0
   14.6758    1.5694   -2.3868 C   0  0  0  0  0
   15.7457    1.9604   -1.3704 C   0  0  0  0  0
   17.0851    2.0859   -2.0380 C   0  0  0  0  0
   17.3030    2.3409   -3.2102 O   0  0  0  0  0
   18.1039    1.9237   -1.1719 O   0  0  0  0  0
   11.6017    6.7152    6.8991 H   0  0  0  0  0
    9.9752    5.0127    7.6793 H   0  0  0  0  0
    8.9631    3.4345    6.0861 H   0  0  0  0  0
   11.2112    5.2597    2.8805 H   0  0  0  0  0
   12.2155    6.8321    4.4974 H   0  0  0  0  0
    8.7366    2.5617   -0.3945 H   0  0  0  0  0
    7.6601    1.3196    0.1799 H   0  0  0  0  0
   10.9005    3.1061   -0.1331 H   0  0  0  0  0
   13.0712    3.4275   -1.1626 H   0  0  0  0  0
   13.2316   -0.7597   -2.1862 H   0  0  0  0  0
   11.0197   -1.0794   -1.1577 H   0  0  0  0  0
   14.5812    2.3401   -3.1625 H   0  0  0  0  0
   14.9864    0.6564   -2.9115 H   0  0  0  0  0
   15.8094    1.1944   -0.5885 H   0  0  0  0  0
   15.5150    2.9199   -0.8947 H   0  0  0  0  0
   18.9076    2.0430   -1.7204 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601053

>  <PubChem CID>
75511299

>  <Formula>
C18H16N2O4

>  <Molecular Weight>
324.336000

>  <IUPAC Name>
3-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(=NO2)COC3=CC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(=NO2)COC3=CC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H16N2O4/c21-17(22)11-8-13-6-9-15(10-7-13)23-12-16-19-18(24-20-16)14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,21,22)

>  <InChI Key>
BCRQKJRLDYPHSM-UHFFFAOYSA-N

