
 CHEMBL2216804

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.3739   -6.9394   -3.8079 C   0  0  0  0  0
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  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2216804

>  <PubChem CID>
71450781

>  <Formula>
C30H30N2O4S

>  <Molecular Weight>
514.640000

>  <IUPAC Name>
N-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-2-[(2S,5R)-4-oxo-2-[4-(2-phenylethynyl)phenyl]-1,3-thiazolidin-5-yl]acetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C=CC(=C1)CCNC(=O)CC2C(=O)NC(S2)C3=CC=C(C=C3)C#CC4=CC=CC=C4)OC

>  <Isomeric SMILES>
CCOC1=C(C=CC(=C1)CCNC(=O)C[C@@H]2C(=O)N[C@@H](S2)C3=CC=C(C=C3)C#CC4=CC=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C30H30N2O4S/c1-3-36-26-19-23(13-16-25(26)35-2)17-18-31-28(33)20-27-29(34)32-30(37-27)24-14-11-22(12-15-24)10-9-21-7-5-4-6-8-21/h4-8,11-16,19,27,30H,3,17-18,20H2,1-2H3,(H,31,33)(H,32,34)/t27-,30+/m1/s1

>  <InChI Key>
PRIDELZWTDTSFC-OFSOJUDTSA-N

