
 CHEMBL209566

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.9396    1.7658    1.3367 C   0  0  0  0  0
    4.0572    0.7602    0.6450 C   0  0  0  0  0
    2.8679    1.1238   -0.0245 C   0  0  0  0  0
    2.0930    0.1174   -0.6279 C   0  0  0  0  0
    2.4867   -1.2218   -0.5865 C   0  0  0  0  0
    3.6681   -1.5878    0.0605 C   0  0  0  0  0
    4.4442   -0.5941    0.6714 C   0  0  0  0  0
    4.0790   -3.0362    0.1408 C   0  0  0  0  0
    3.4360   -3.7294    1.3334 C   0  0  0  0  0
    3.8658   -5.1632    1.3806 C   0  0  0  0  0
    3.3308   -6.0950    0.8053 O   0  0  0  0  0
    4.9790   -5.3519    2.1126 O   0  0  0  0  0
    2.4033    2.5077   -0.1075 C   0  0  0  0  0
    1.1048    2.8531   -0.0950 N   0  0  0  0  0
    1.1308    4.2465   -0.1767 O   0  0  0  0  0
    2.4452    4.6067   -0.2542 C   0  0  0  0  0
    3.2641    3.5754   -0.2277 N   0  0  0  0  0
    2.7414    6.0298   -0.3590 C   0  0  0  0  0
    1.7170    6.8917   -0.1389 N   0  0  0  0  0
    1.9966    8.2140   -0.1985 C   0  0  0  0  0
    3.2552    8.7350   -0.4798 C   0  0  0  0  0
    4.2879    7.8260   -0.7162 C   0  0  0  0  0
    4.0331    6.4592   -0.6487 C   0  0  0  0  0
    3.5019   10.2196   -0.4999 C   0  0  0  0  0
    3.7503   10.8277    0.8952 C   0  0  0  0  0
    5.0336   10.2995    1.5429 C   0  0  0  0  0
    3.8247   12.3532    0.7875 C   0  0  0  0  0
    5.4810    2.3674    0.6004 H   0  0  0  0  0
    5.6829    1.2728    1.9730 H   0  0  0  0  0
    4.3503    2.4160    1.9912 H   0  0  0  0  0
    1.1683    0.3733   -1.1442 H   0  0  0  0  0
    1.8606   -1.9740   -1.0623 H   0  0  0  0  0
    5.3608   -0.8788    1.1859 H   0  0  0  0  0
    5.1727   -3.1074    0.2013 H   0  0  0  0  0
    3.8059   -3.5468   -0.7924 H   0  0  0  0  0
    2.3416   -3.7046    1.2734 H   0  0  0  0  0
    3.7018   -3.2412    2.2787 H   0  0  0  0  0
    5.1477   -6.3157    2.0480 H   0  0  0  0  0
    1.1484    8.8651   -0.0032 H   0  0  0  0  0
    5.2945    8.1744   -0.9367 H   0  0  0  0  0
    4.8323    5.7428   -0.8162 H   0  0  0  0  0
    2.6318   10.7046   -0.9627 H   0  0  0  0  0
    4.3475   10.4420   -1.1646 H   0  0  0  0  0
    2.9089   10.5774    1.5544 H   0  0  0  0  0
    5.8999   10.4513    0.8901 H   0  0  0  0  0
    4.9560    9.2309    1.7656 H   0  0  0  0  0
    5.2311   10.8120    2.4905 H   0  0  0  0  0
    4.6526   12.6654    0.1415 H   0  0  0  0  0
    3.9754   12.8065    1.7731 H   0  0  0  0  0
    2.8970   12.7605    0.3721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 38  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
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209566

>  <PubChem CID>
11624780

>  <Formula>
C21H23N3O3

>  <Molecular Weight>
365.433000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NOC(=N2)C3=NC=C(C=C3)CC(C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NOC(=N2)C3=NC=C(C=C3)CC(C)C

>  <InChI Std. ID>
InChI=1S/C21H23N3O3/c1-13(2)10-16-5-8-18(22-12-16)21-23-20(24-27-21)17-7-4-15(11-14(17)3)6-9-19(25)26/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)

>  <InChI Key>
DNEWRWUHAVFNJE-UHFFFAOYSA-N

