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S2E

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
Formula:C23 H22 Cl N3 O3 S
Formal charge:0
Formula weight:455.957 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H22ClN3O3S/c24-17-4-6-19(7-5-17)30-23(8-10-29-11-9-23)22(28)27-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14H,8-11H2,(H3,25,26)(H,27,28)
InChIKeyInChI1.06MJMUMNHXDJSYIF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2
SMILESCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccc(cc4)Cl)\N
SMILESOpenEye OEToolkits3.1.0.0c1cc(cc(c1)NC(=O)C2(CCOCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

222415

数据于2024-07-10公开中

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