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Summary Geometry Related PDB entries

SOI

Summary

Name:	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
Formula:	C23 H23 Cl N4 O2 S
Formal charge:	0
Formula weight:	454.972 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23ClN4O2S/c24-17-4-6-19(7-5-17)30-23(8-10-27-11-9-23)22(29)28-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14,27H,8-11H2,(H3,25,26)(H,28,29)
InChIKey	InChI	1.06	CWBWQQLFHVBCFD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
SMILES	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Oc4ccc(cc4)Cl)\N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C2(CCNCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

222415

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