
 CHEMBL2058899

 53 56  0  0  0  0  0  0  0  0999 V2000
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   -7.8672   -0.7233    0.2590 F   0  0  0  0  0
    0.8565   -1.8292   -2.6658 H   0  0  0  0  0
    1.3688   -1.2592   -4.2406 H   0  0  0  0  0
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  2 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2058899

>  <PubChem CID>
62707584

>  <Formula>
C20H21F3N4O4S

>  <Molecular Weight>
470.467000

>  <IUPAC Name>
(4-pyridin-4-ylpiperazin-1-yl)-[1-[2-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methanone

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC=C4OC(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC=C4OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H21F3N4O4S/c21-20(22,23)31-17-3-1-2-4-18(17)32(29,30)27-13-15(14-27)19(28)26-11-9-25(10-12-26)16-5-7-24-8-6-16/h1-8,15H,9-14H2

>  <InChI Key>
ABCISIOUDAPUAB-UHFFFAOYSA-N

