
 CHEMBL241052

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.1971    1.6957   -0.0793 C   0  0  0  0  0
    4.2171    0.5864    0.1751 C   0  0  0  0  0
    2.8597    0.8020    0.4452 C   0  0  0  0  0
    2.0663   -0.3404    0.6468 C   0  0  0  0  0
    2.6168   -1.6173    0.5685 C   0  0  0  0  0
    3.9694   -1.7408    0.2948 C   0  0  0  0  0
    4.7636   -0.6634    0.1087 N   0  0  0  0  0
    4.6179   -3.0950    0.1868 C   0  0  0  0  0
    4.7464   -3.7790    1.5399 C   0  0  0  0  0
    5.3779   -5.1267    1.3608 C   0  0  0  0  0
    6.4769   -5.3572    0.8866 O   0  0  0  0  0
    4.5841   -6.1340    1.7700 O   0  0  0  0  0
    2.2401    2.1243    0.5252 C   0  0  0  0  0
    0.9376    2.3064    0.8112 N   0  0  0  0  0
    0.7768    3.6856    0.7958 O   0  0  0  0  0
    1.9962    4.2192    0.5011 C   0  0  0  0  0
    2.9216    3.3053    0.3214 N   0  0  0  0  0
    2.0887    5.6722    0.4410 C   0  0  0  0  0
    3.3046    6.2844    0.1077 C   0  0  0  0  0
    3.4181    7.6846    0.0541 C   0  0  0  0  0
    2.3067    8.4971    0.3359 C   0  0  0  0  0
    1.0960    7.8870    0.6706 C   0  0  0  0  0
    0.9886    6.4921    0.7199 C   0  0  0  0  0
    2.5066    9.8486    0.2613 O   0  0  0  0  0
    1.4302   10.7515    0.5398 C   0  0  0  0  0
    1.3430   11.0107    2.0413 C   0  0  0  0  0
    1.7388   12.0511   -0.1992 C   0  0  0  0  0
    4.6887    8.2583   -0.2875 C   0  0  0  0  0
    5.7355    8.6825   -0.5668 N   0  0  0  0  0
    5.2630    2.3635    0.7847 H   0  0  0  0  0
    4.9173    2.2586   -0.9751 H   0  0  0  0  0
    6.2011    1.2917   -0.2517 H   0  0  0  0  0
    1.0032   -0.2482    0.8626 H   0  0  0  0  0
    1.9906   -2.4912    0.7164 H   0  0  0  0  0
    5.6105   -2.9826   -0.2684 H   0  0  0  0  0
    4.0374   -3.7162   -0.5071 H   0  0  0  0  0
    3.7636   -3.8996    2.0114 H   0  0  0  0  0
    5.3624   -3.1983    2.2355 H   0  0  0  0  0
    5.1145   -6.9400    1.5934 H   0  0  0  0  0
    4.1766    5.6663   -0.1110 H   0  0  0  0  0
    0.2063    8.4602    0.9097 H   0  0  0  0  0
    0.0253    6.0589    0.9869 H   0  0  0  0  0
    0.4778   10.3820    0.1448 H   0  0  0  0  0
    2.3020   11.3689    2.4321 H   0  0  0  0  0
    1.1079   10.0930    2.5893 H   0  0  0  0  0
    0.5715   11.7521    2.2711 H   0  0  0  0  0
    2.7028   12.4660    0.1146 H   0  0  0  0  0
    0.9593   12.7998   -0.0270 H   0  0  0  0  0
    1.8103   11.8661   -1.2767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 39  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL241052

>  <PubChem CID>
24825339

>  <Formula>
C21H20N4O4

>  <Molecular Weight>
392.415000

>  <IUPAC Name>
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridin-2-yl]propanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=N1)CCC(=O)O)C2=NOC(=N2)C3=CC(=C(C=C3)OC(C)C)C#N

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)CCC(=O)O)C2=NOC(=N2)C3=CC(=C(C=C3)OC(C)C)C#N

>  <InChI Std. ID>
InChI=1S/C21H20N4O4/c1-12(2)28-18-8-4-14(10-15(18)11-22)21-24-20(25-29-21)17-7-5-16(23-13(17)3)6-9-19(26)27/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,26,27)

>  <InChI Key>
BCEWGYMSWUUCKJ-UHFFFAOYSA-N

