
 CHEMBL3952681

 64 67  0  0  0  0  0  0  0  0999 V2000
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    0.3304   -0.2021   -2.0711 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3952681

>  <PubChem CID>
117826532

>  <Formula>
C27H28ClF2N3O3

>  <Molecular Weight>
515.986000

>  <IUPAC Name>
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-[(3-chloro-2-hydroxypropyl)amino]-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]pyridin-3-yl]benzonitrile

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(C2C(OC(=O)C2(CC1(F)F)NCC(CCl)O)C)C=CC3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <Isomeric SMILES>
C[C@H]1[C@@H]([C@@H]2[C@H](OC(=O)[C@@]2(CC1(F)F)NCC(CCl)O)C)/C=C/C3=NC=C(C=C3)C4=CC=CC=C4C#N

>  <InChI Std. ID>
InChI=1S/C27H28ClF2N3O3/c1-16-22(10-9-20-8-7-19(13-32-20)23-6-4-3-5-18(23)12-31)24-17(2)36-25(35)26(24,15-27(16,29)30)33-14-21(34)11-28/h3-10,13,16-17,21-22,24,33-34H,11,14-15H2,1-2H3/b10-9+/t16-,17+,21?,22-,24-,26-/m0/s1

>  <InChI Key>
BCGQRHBCZBYHOP-AIOHHJSDSA-N

