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Summary

Name:	5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
Formula:	C18 H17 Br Cl N3 O2
Formal charge:	0
Formula weight:	422.703 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-bromo-N-[3-chloro-2-(4-prop-2-yn-1-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
OpenEye OEToolkits	1.5.0	5-bromo-N-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
SMILES_CANONICAL	CACTVS	3.341	Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
SMILES	CACTVS	3.341	Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
SMILES	OpenEye OEToolkits	1.5.0	C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
InChI	InChI	1.03	InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
InChIKey	InChI	1.03	MEFJFXHHHNDHEN-UHFFFAOYSA-N

222926

數據於2024-07-24公開中

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