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Summary Geometry Related PDB entries

17J

Summary

Name:	4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
Formula:	C18 H18 N6 O S
Formal charge:	0
Formula weight:	366.44 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
OpenEye OEToolkits	1.7.6	4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-yl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChI	InChI	1.03	InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
InChIKey	InChI	1.03	RCAFZHFLIBYWGO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4
SMILES	CACTVS	3.370	O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4cccnc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4cccnc4

222415

数据于2024-07-10公开中

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