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S1I

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide
Formula:C24 H23 F2 N3 O2 S
Formal charge:0
Formula weight:455.52 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4,4-bis(fluoranyl)-1-phenoxy-cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C24H23F2N3O2S/c25-24(26)11-9-23(10-12-24,31-19-7-2-1-3-8-19)22(30)29-18-6-4-5-16(13-18)17-14-20(21(27)28)32-15-17/h1-8,13-15H,9-12H2,(H3,27,28)(H,29,30)
InChIKeyInChI1.06XJIKVAPKYYLZHB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
SMILESCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccccc4)c2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)(F)F)Oc4ccccc4)\N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)OC2(CCC(CC2)(F)F)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N

223532

数据于2024-08-07公开中

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