
 MLS001101196

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    3.1052    1.4422    0.3945 N   0  0  0  0  0
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    4.4958    1.6068    0.2800 C   0  0  0  0  0
    5.2066    0.6519   -0.0472 O   0  0  0  0  0
    5.1501    2.9073    0.5245 C   0  0  0  0  0
    4.6127    3.9415    1.1940 N   0  0  0  0  0
    5.5482    4.9569    1.1676 O   0  0  0  0  0
    6.6732    4.5314    0.5328 C   0  0  0  0  0
    6.4820    3.2341    0.1297 C   0  0  0  0  0
    7.7746    5.5191    0.4210 C   0  0  0  0  0
    9.0045    4.7888    0.3949 O   0  0  0  0  0
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   11.2205    4.8875   -0.3359 C   0  0  0  0  0
   12.4470    5.5353   -0.4926 C   0  0  0  0  0
   12.6131    6.8309   -0.0074 C   0  0  0  0  0
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   11.7943    8.8378    1.1977 C   0  0  0  0  0
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    7.6604    6.0952   -0.5045 H   0  0  0  0  0
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   11.3291   10.2890    2.6896 H   0  0  0  0  0
   11.1572    8.6099    3.2272 H   0  0  0  0  0
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  1 29  1  0  0  0
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M  END

>  <Chemical Name>
MLS001101196

>  <PubChem CID>
24791252

>  <Formula>
C21H21N3O4

>  <Molecular Weight>
379.416000

>  <IUPAC Name>
5-[(3-acetylphenoxy)methyl]-N-methyl-N-(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>
CC(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

>  <InChI Key>
JMYDHMCYZKRDPD-UHFFFAOYSA-N

