
 CHEMBL3954641

 62 66  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3954641

>  <PubChem CID>
127053962

>  <Formula>
C27H26ClF2N3O3

>  <Molecular Weight>
513.970000

>  <IUPAC Name>
(3R,4R,5S,7aR)-4-[(E)-2-[5-(2-chlorophenyl)pyridin-2-yl]ethenyl]-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(C2C(OC(=O)C2(CC1(F)F)CC3=NN=C(O3)C)C)C=CC4=NC=C(C=C4)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
C[C@H]1[C@@H](C2[C@H](OC(=O)[C@@]2(CC1(F)F)CC3=NN=C(O3)C)C)/C=C/C4=NC=C(C=C4)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C27H26ClF2N3O3/c1-15-20(11-10-19-9-8-18(13-31-19)21-6-4-5-7-22(21)28)24-16(2)35-25(34)26(24,14-27(15,29)30)12-23-33-32-17(3)36-23/h4-11,13,15-16,20,24H,12,14H2,1-3H3/b11-10+/t15-,16+,20-,24?,26+/m0/s1

>  <InChI Key>
AKZYFUACLBVPMK-LWMBWWQGSA-N

