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Summary Geometry Related PDB entries

21Y

Summary

Name:	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Formula:	C16 H21 Cl2 N3 O3
Formal charge:	0
Formula weight:	374.262 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits	1.7.6	1-[4-[2-[[4,5-bis(chloranyl)-2-methoxy-phenyl]amino]ethanoyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
InChI	InChI	1.03	InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
InChIKey	InChI	1.03	OUZHHLJHIYIRIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl

222926

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