
 SCHEMBL1569975

 61 64  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1569975

>  <PubChem CID>
67080423

>  <Formula>
C28H25ClN2O5

>  <Molecular Weight>
504.967000

>  <IUPAC Name>
7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-2,2-dimethyl-3,4-dihydrochromene-4-carboxylic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CC(C2=C(O1)C=C(C(=C2)C#N)OC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)Cl)C(=O)O)C

>  <Isomeric SMILES>
CC1(CC(C2=C(O1)C=C(C(=C2)C#N)OC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)Cl)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C28H25ClN2O5/c1-28(2)15-23(27(33)34)22-13-19(16-30)24(14-25(22)36-28)35-21-9-5-18(6-10-21)26(32)31-12-11-17-3-7-20(29)8-4-17/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,31,32)(H,33,34)

>  <InChI Key>
ANKABFGSXLUFJM-UHFFFAOYSA-N

