
 CHEMBL1209788

 80 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1209788

>  <PubChem CID>
46919520

>  <Formula>
C33H38ClF2N3O3

>  <Molecular Weight>
598.132000

>  <IUPAC Name>
2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C2C(=C1)C(OC23CCN(CC3)C(=O)C4CN(CC4C5=C(C=C(C=C5)F)F)C6CCOCC6)C(C)(C)C#N)Cl

>  <Isomeric SMILES>
CC1=C(C=C2C(=C1)[C@H](OC23CCN(CC3)C(=O)[C@@H]4CN(C[C@H]4C5=C(C=C(C=C5)F)F)C6CCOCC6)C(C)(C)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C33H38ClF2N3O3/c1-20-14-24-27(16-28(20)34)33(42-30(24)32(2,3)19-37)8-10-38(11-9-33)31(40)26-18-39(22-6-12-41-13-7-22)17-25(26)23-5-4-21(35)15-29(23)36/h4-5,14-16,22,25-26,30H,6-13,17-18H2,1-3H3/t25-,26+,30-/m0/s1

>  <InChI Key>
BCFFSQJVHOEAAU-MWSYKCOMSA-N

