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S3I

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide
Formula:C23 H23 N3 O3 S
Formal charge:0
Formula weight:421.512 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H23N3O3S/c1-14(27)15-7-9-19(10-8-15)29-23(2,3)22(28)26-18-6-4-5-16(11-18)17-12-20(21(24)25)30-13-17/h4-13H,1-3H3,(H3,24,25)(H,26,28)
InChIKeyInChI1.06FIJPVTLSUVVZPW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
SMILESCACTVS3.385CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)C(=O)C)/N
SMILESOpenEye OEToolkits3.1.0.0CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2)c3cc(sc3)C(=N)N

223532

건을2024-08-07부터공개중

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