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Summary Geometry Related PDB entries

A1A2O

Summary

Name:	5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide
Formula:	C23 H28 F2 N4 O
Formal charge:	0
Formula weight:	414.491 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide
OpenEye OEToolkits	2.0.7	5-[[2,4-bis(fluoranyl)phenyl]methyl]-~{N}-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)indazole-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn2CC(C)C
InChI	InChI	1.06	InChI=1S/C23H28F2N4O/c1-15(2)14-29-22-12-20(23(30)26-7-8-28(3)4)17(10-18(22)13-27-29)9-16-5-6-19(24)11-21(16)25/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,26,30)
InChIKey	InChI	1.06	TUBNXZBDPQKQDZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C
SMILES	CACTVS	3.385	CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O)NCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O)NCCN(C)C

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