
 CHEMBL211407

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.6045    1.5567    1.4267 C   0  0  0  0  0
    3.9221    0.5505    0.5373 C   0  0  0  0  0
    2.8460    0.8910   -0.3081 C   0  0  0  0  0
    2.2645   -0.1196   -1.0972 C   0  0  0  0  0
    2.7230   -1.4373   -1.0466 C   0  0  0  0  0
    3.7913   -1.7820   -0.2189 C   0  0  0  0  0
    4.3857   -0.7819    0.5633 C   0  0  0  0  0
    4.2836   -3.2077   -0.1553 C   0  0  0  0  0
    4.8947   -3.6737   -1.4745 C   0  0  0  0  0
    5.4071   -5.0807   -1.3532 C   0  0  0  0  0
    5.0539   -5.9262   -0.5498 O   0  0  0  0  0
    6.3227   -5.3717   -2.2966 O   0  0  0  0  0
    2.3024    2.2414   -0.3833 C   0  0  0  0  0
    0.9913    2.5592   -0.6547 C   0  0  0  0  0
    0.8657    3.9121   -0.6390 O   0  0  0  0  0
    2.1258    4.3650   -0.3482 C   0  0  0  0  0
    3.0173    3.4057   -0.1874 N   0  0  0  0  0
    2.2828    5.8074   -0.2512 C   0  0  0  0  0
    3.5217    6.3858    0.0441 C   0  0  0  0  0
    3.6371    7.7754    0.1328 C   0  0  0  0  0
    2.4966    8.5523   -0.0602 C   0  0  0  0  0
    1.2850    8.0246   -0.3511 N   0  0  0  0  0
    1.2102    6.6749   -0.4418 C   0  0  0  0  0
    2.6158    9.9263   -0.0102 O   0  0  0  0  0
    1.3991   10.6204    0.2986 C   0  0  0  0  0
    1.8002   11.8859    1.0551 C   0  0  0  0  0
    0.6520   10.9992   -0.9779 C   0  0  0  0  0
    5.1725    8.4655    0.4993 Cl  0  0  0  0  0
    5.1767    2.2711    0.8267 H   0  0  0  0  0
    5.3059    1.0720    2.1154 H   0  0  0  0  0
    3.8729    2.0865    2.0449 H   0  0  0  0  0
    1.4431    0.1039   -1.7742 H   0  0  0  0  0
    2.2349   -2.1908   -1.6616 H   0  0  0  0  0
    5.2184   -1.0427    1.2149 H   0  0  0  0  0
    3.4429   -3.8535    0.1291 H   0  0  0  0  0
    5.0240   -3.3134    0.6484 H   0  0  0  0  0
    5.7281   -3.0156   -1.7479 H   0  0  0  0  0
    4.1583   -3.6540   -2.2856 H   0  0  0  0  0
    6.5592   -6.3069   -2.1227 H   0  0  0  0  0
    0.0914    1.9989   -0.8600 H   0  0  0  0  0
    4.3926    5.7541    0.2038 H   0  0  0  0  0
    0.2160    6.3040   -0.6829 H   0  0  0  0  0
    0.7562   10.0302    0.9650 H   0  0  0  0  0
    2.4388   12.5269    0.4375 H   0  0  0  0  0
    2.3811   11.6295    1.9479 H   0  0  0  0  0
    0.9210   12.4598    1.3629 H   0  0  0  0  0
    1.2868   11.5964   -1.6419 H   0  0  0  0  0
   -0.2515   11.5734   -0.7475 H   0  0  0  0  0
    0.3530   10.1140   -1.5476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  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 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  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
 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
M  END

>  <Chemical Name>
CHEMBL211407

>  <PubChem CID>
44412866

>  <Formula>
C21H21ClN2O4

>  <Molecular Weight>
400.859000

>  <IUPAC Name>
3-[4-[2-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,3-oxazol-4-yl]-3-methylphenyl]propanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=COC(=N2)C3=CC(=C(N=C3)OC(C)C)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=COC(=N2)C3=CC(=C(N=C3)OC(C)C)Cl

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O4/c1-12(2)28-21-17(22)9-15(10-23-21)20-24-18(11-27-20)16-6-4-14(8-13(16)3)5-7-19(25)26/h4,6,8-12H,5,7H2,1-3H3,(H,25,26)

>  <InChI Key>
AILNOENJMWSXGK-UHFFFAOYSA-N

