
 CHEMBL95112

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL95112

>  <PubChem CID>
10093238

>  <Formula>
C23H27FN2O2S

>  <Molecular Weight>
414.539000

>  <IUPAC Name>
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CCC3CC4=C(C3=O)C=CS4

>  <Isomeric SMILES>
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CCC3CC4=C(C3=O)C=CS4

>  <InChI Std. ID>
InChI=1S/C23H27FN2O2S/c24-19-5-3-17(4-6-19)21(27)2-1-9-25-11-13-26(14-12-25)10-7-18-16-22-20(23(18)28)8-15-29-22/h3-6,8,15,18H,1-2,7,9-14,16H2

>  <InChI Key>
AFYKQUVNHCGGNK-UHFFFAOYSA-N

