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Summary Geometry Related PDB entries

Y7I

Summary

Name:	(3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
Formula:	C17 H20 Cl2 N2 O3
Formal charge:	0
Formula weight:	371.258 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
OpenEye OEToolkits	2.0.7	[3,5-bis(chloranyl)phenyl]methyl 2-ethanoyl-2,7-diazaspiro[3.5]nonane-7-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CC2(CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChI	InChI	1.06	InChI=1S/C17H20Cl2N2O3/c1-12(22)21-10-17(11-21)2-4-20(5-3-17)16(23)24-9-13-6-14(18)8-15(19)7-13/h6-8H,2-5,9-11H2,1H3
InChIKey	InChI	1.06	DOULUUVAOFCQSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CC2(CCN(CC2)C(=O)OCc3cc(Cl)cc(Cl)c3)C1
SMILES	CACTVS	3.385	CC(=O)N1CC2(CCN(CC2)C(=O)OCc3cc(Cl)cc(Cl)c3)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3)Cl)Cl

250835

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