
 MLS000064957

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.1420   -1.9013    2.1009 C   0  0  0  0  0
    3.3652   -2.1825    1.8613 S   0  0  0  0  0
    2.9916   -0.6571    0.9915 C   0  0  0  0  0
    2.4675    0.4139    1.7266 C   0  0  0  0  0
    2.2442    1.6446    1.1106 C   0  0  0  0  0
    2.5465    1.8106   -0.2385 C   0  0  0  0  0
    3.0713    0.7475   -0.9790 C   0  0  0  0  0
    3.2923   -0.4940   -0.3755 C   0  0  0  0  0
    3.7581   -1.6130   -1.1013 N   0  0  0  0  0
    4.4268   -1.6053   -2.3090 C   0  0  0  0  0
    4.9004   -0.6097   -2.8526 O   0  0  0  0  0
    4.6320   -2.9950   -2.9126 C   0  0  0  0  0
    5.6914   -3.8183   -2.2140 C   0  0  0  0  0
    4.8445   -4.9315   -1.7068 C   0  0  0  0  0
    3.5868   -4.8482   -1.9974 N   0  0  0  0  0
    3.4020   -3.7190   -2.8159 O   0  0  0  0  0
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    4.5267   -6.8125   -0.0954 C   0  0  0  0  0
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    2.2427    0.3008    2.7847 H   0  0  0  0  0
    1.8383    2.4748    1.6838 H   0  0  0  0  0
    2.3652    2.7669   -0.7236 H   0  0  0  0  0
    3.2646    0.9034   -2.0366 H   0  0  0  0  0
    3.5836   -2.5134   -0.6611 H   0  0  0  0  0
    4.8676   -2.8688   -3.9753 H   0  0  0  0  0
    6.1938   -3.2938   -1.3965 H   0  0  0  0  0
    6.4340   -4.1909   -2.9250 H   0  0  0  0  0
    7.4354   -5.8421   -1.5997 H   0  0  0  0  0
    8.2778   -7.7499   -0.2951 H   0  0  0  0  0
    6.7458   -9.0595    1.1511 H   0  0  0  0  0
    4.3414   -8.4562    1.2793 H   0  0  0  0  0
    2.9297   -5.9354   -0.6934 H   0  0  0  0  0
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  6 29  1  0  0  0
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M  END

>  <Chemical Name>
MLS000064957

>  <PubChem CID>
2962265

>  <Formula>
C17H16N2O3S

>  <Molecular Weight>
328.386000

>  <IUPAC Name>
3-(2-hydroxyphenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CSC1=CC=CC=C1NC(=O)C2CC(=NO2)C3=CC=CC=C3O

>  <Isomeric SMILES>
CSC1=CC=CC=C1NC(=O)C2CC(=NO2)C3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C17H16N2O3S/c1-23-16-9-5-3-7-12(16)18-17(21)15-10-13(19-22-15)11-6-2-4-8-14(11)20/h2-9,15,20H,10H2,1H3,(H,18,21)

>  <InChI Key>
FIYZHRFIVIPMNK-UHFFFAOYSA-N

