
 MLS000395028

 52 54  0  0  0  0  0  0  0  0999 V2000
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    5.2920    1.8298   -0.4141 C   0  0  0  0  0
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    5.4958    4.3193   -1.1020 S   0  0  0  0  0
    6.6162    3.2296   -1.7680 C   0  0  0  0  0
    6.4547    1.9316   -1.3073 C   0  0  0  0  0
    7.3938    0.8864   -1.7584 C   0  0  0  0  0
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    9.1943   -1.1001   -2.6422 C   0  0  0  0  0
    9.6423    0.1993   -2.4208 C   0  0  0  0  0
    8.7517    1.1791   -1.9699 C   0  0  0  0  0
    3.4661    3.5092    0.2080 N   0  0  0  0  0
    2.2525    2.9099   -0.0996 C   0  0  0  0  0
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    1.5200    4.6739    2.8931 N   0  0  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
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M  END

>  <Chemical Name>
MLS000395028

>  <PubChem CID>
1527596

>  <Formula>
C24H20N2O5S

>  <Molecular Weight>
448.493000

>  <IUPAC Name>
ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)O)OC)C#N

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)/C(=C/C3=CC(=C(C=C3)O)OC)/C#N

>  <InChI Std. ID>
InChI=1S/C24H20N2O5S/c1-3-31-24(29)21-18(16-7-5-4-6-8-16)14-32-23(21)26-22(28)17(13-25)11-15-9-10-19(27)20(12-15)30-2/h4-12,14,27H,3H2,1-2H3,(H,26,28)/b17-11+

>  <InChI Key>
CZYYREQPVVSTNX-GZTJUZNOSA-N

