
 ML381

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.6650   -0.5138   -0.0795 C   0  0  0  0  0
    3.3343    0.0949    1.2934 C   0  0  0  0  0
    2.9184   -0.9576    2.3240 C   0  0  0  0  0
    2.4593   -0.5533    3.5791 C   0  0  0  0  0
    2.0574   -1.5193    4.4987 C   0  0  0  0  0
    2.1089   -2.8610    4.1446 C   0  0  0  0  0
    2.5756   -3.1839    2.8836 C   0  0  0  0  0
    2.9863   -2.2697    1.9777 N   0  0  0  0  0
    4.4423    0.9705    1.7375 N   0  0  0  0  0
    5.5848    0.3382    2.3965 C   0  0  0  0  0
    4.4504    2.2870    1.2513 C   0  0  0  0  0
    3.5995    2.6762    0.4465 O   0  0  0  0  0
    5.5089    3.2130    1.6719 C   0  0  0  0  0
    6.0199    3.2496    2.9148 N   0  0  0  0  0
    6.9888    4.2371    2.9007 O   0  0  0  0  0
    7.0419    4.8084    1.6674 C   0  0  0  0  0
    6.0914    4.2277    0.8668 C   0  0  0  0  0
    8.0494    5.8750    1.4673 C   0  0  0  0  0
    9.3589    5.3278    1.6488 O   0  0  0  0  0
    9.9598    4.6509    0.6235 C   0  0  0  0  0
    9.4714    4.5105   -0.6750 C   0  0  0  0  0
   10.1899    3.7708   -1.6178 C   0  0  0  0  0
   11.3980    3.1697   -1.2664 C   0  0  0  0  0
   11.9063    3.3139    0.0295 C   0  0  0  0  0
   11.1827    4.0587    0.9679 C   0  0  0  0  0
   13.2057    2.6553    0.3543 C   0  0  0  0  0
   13.6644    1.8072   -0.4104 O   0  0  0  0  0
   13.9624    3.0805    1.5852 C   0  0  0  0  0
    3.8987    0.2666   -0.8116 H   0  0  0  0  0
    2.8207   -1.0929   -0.4688 H   0  0  0  0  0
    4.5340   -1.1795   -0.0271 H   0  0  0  0  0
    2.4459    0.7238    1.1459 H   0  0  0  0  0
    2.4196    0.5001    3.8402 H   0  0  0  0  0
    1.7020   -1.2252    5.4821 H   0  0  0  0  0
    1.7923   -3.6366    4.8326 H   0  0  0  0  0
    2.6312   -4.2179    2.5544 H   0  0  0  0  0
    5.3550    0.2098    3.4577 H   0  0  0  0  0
    6.5027    0.9168    2.2905 H   0  0  0  0  0
    5.7745   -0.6398    1.9447 H   0  0  0  0  0
    5.8599    4.4569   -0.1627 H   0  0  0  0  0
    7.9153    6.6397    2.2407 H   0  0  0  0  0
    7.9464    6.3915    0.5072 H   0  0  0  0  0
    8.5369    4.9565   -0.9952 H   0  0  0  0  0
    9.8071    3.6589   -2.6298 H   0  0  0  0  0
   11.9450    2.5920   -2.0100 H   0  0  0  0  0
   11.5366    4.1804    1.9873 H   0  0  0  0  0
   14.3589    4.0887    1.4422 H   0  0  0  0  0
   14.8021    2.3958    1.7401 H   0  0  0  0  0
   13.3373    3.0304    2.4781 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  9  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  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
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
ML381

>  <PubChem CID>
42519285

>  <Formula>
C21H21N3O4

>  <Molecular Weight>
379.416000

>  <IUPAC Name>
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C

>  <InChI Std. ID>
InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1

>  <InChI Key>
JMYDHMCYZKRDPD-AWEZNQCLSA-N

