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A1EKL

Summary
Name:Flupentixol
Formula:C23 H25 F3 N2 O S
Formal charge:0
Formula weight:434.518 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
InChIKeyInChI1.06NJMYODHXAKYRHW-DVZOWYKESA-N
SMILES_CANONICALCACTVS3.385OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc/24)C(F)(F)F)CC1
SMILESCACTVS3.385OCCN1CCN(CCC=C2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)/C(=C/CCN3CCN(CC3)CCO)/c4cc(ccc4S2)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)C(F)(F)F

250059

PDB entries from 2026-03-04

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