
 CHEMBL1277492

 54 58  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1277492

>  <PubChem CID>
49836842

>  <Formula>
C24H24ClNO4

>  <Molecular Weight>
425.909000

>  <IUPAC Name>
(3R)-1-(3-chloro-5-oxospiro[benzo[b][1]benzoxepine-6,3'-cyclopentane]-1'-yl)piperidine-3-carboxylic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CN(C1)C2CCC3(C2)C4=CC=CC=C4OC5=C(C3=O)C=C(C=C5)Cl)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](CN(C1)C2CCC3(C2)C4=CC=CC=C4OC5=C(C3=O)C=C(C=C5)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H24ClNO4/c25-16-7-8-20-18(12-16)22(27)24(19-5-1-2-6-21(19)30-20)10-9-17(13-24)26-11-3-4-15(14-26)23(28)29/h1-2,5-8,12,15,17H,3-4,9-11,13-14H2,(H,28,29)/t15-,17?,24?/m1/s1

>  <InChI Key>
AOSLQNBDHSOLAE-HAQQTFLXSA-N

