
 CHEMBL391812

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.6561    0.4383    1.6521 C   0  0  0  0  0
    3.1071    0.3190    1.4033 C   0  0  0  0  0
    4.0923    1.1432    0.8905 C   0  0  0  0  0
    5.2609    0.3240    0.9297 C   0  0  0  0  0
    4.9942   -0.8874    1.4328 N   0  0  0  0  0
    3.6505   -0.8845    1.7290 O   0  0  0  0  0
    6.6495    0.6457    0.5229 C   0  0  0  0  0
    3.8950    2.5078    0.4224 C   0  0  0  0  0
    4.5211    2.9546   -0.7487 C   0  0  0  0  0
    4.3492    4.2684   -1.2007 C   0  0  0  0  0
    3.5277    5.1573   -0.5016 C   0  0  0  0  0
    2.9009    4.7174    0.6689 C   0  0  0  0  0
    3.0908    3.4093    1.1299 C   0  0  0  0  0
    3.3260    6.5707   -0.9912 C   0  0  0  0  0
    4.2987    7.5515   -0.3400 C   0  0  0  0  0
    4.0516    8.9767   -0.8092 C   0  0  0  0  0
    3.1073    9.2627   -1.5369 O   0  0  0  0  0
    5.0003    9.8528   -0.3154 N   0  0  0  0  0
    5.0872   11.2564   -0.5110 C   0  0  0  0  0
    4.0724   11.9823   -1.1498 C   0  0  0  0  0
    4.1776   13.3657   -1.3305 C   0  0  0  0  0
    5.2978   14.0497   -0.8751 C   0  0  0  0  0
    6.3188   13.3517   -0.2335 C   0  0  0  0  0
    6.2235   11.9607   -0.0462 C   0  0  0  0  0
    7.3326   11.2345    0.6301 C   0  0  0  0  0
    7.3234   10.0538    0.9346 O   0  0  0  0  0
    8.4094   12.0046    0.8726 O   0  0  0  0  0
    1.2150   -0.5334    1.8927 H   0  0  0  0  0
    1.1414    0.8306    0.7700 H   0  0  0  0  0
    1.4631    1.1051    2.4968 H   0  0  0  0  0
    7.3452   -0.1517    0.8049 H   0  0  0  0  0
    6.9885    1.5695    1.0023 H   0  0  0  0  0
    6.7160    0.7682   -0.5624 H   0  0  0  0  0
    5.1404    2.2852   -1.3403 H   0  0  0  0  0
    4.8517    4.5850   -2.1117 H   0  0  0  0  0
    2.2567    5.3907    1.2328 H   0  0  0  0  0
    2.6045    3.1168    2.0567 H   0  0  0  0  0
    2.2893    6.8719   -0.7966 H   0  0  0  0  0
    3.4386    6.5995   -2.0828 H   0  0  0  0  0
    5.3335    7.2738   -0.5806 H   0  0  0  0  0
    4.1891    7.5306    0.7525 H   0  0  0  0  0
    5.7695    9.4411    0.2170 H   0  0  0  0  0
    3.1703   11.5018   -1.5160 H   0  0  0  0  0
    3.3749   13.9041   -1.8297 H   0  0  0  0  0
    5.3768   15.1247   -1.0189 H   0  0  0  0  0
    7.1881   13.9035    0.1165 H   0  0  0  0  0
    9.0585   11.4011    1.2904 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391812

>  <PubChem CID>
11610260

>  <Formula>
C21H20N2O4

>  <Molecular Weight>
364.401000

>  <IUPAC Name>
2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoylamino]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NO1)C)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)C2=CC=C(C=C2)CCC(=O)NC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20N2O4/c1-13-20(14(2)27-23-13)16-10-7-15(8-11-16)9-12-19(24)22-18-6-4-3-5-17(18)21(25)26/h3-8,10-11H,9,12H2,1-2H3,(H,22,24)(H,25,26)

>  <InChI Key>
AMTVLHYWYMXOAF-UHFFFAOYSA-N

