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Summary Geometry Related PDB entries

WHQ

Summary

Name:	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
Formula:	C21 H18 Cl F N4 O2 S
Formal charge:	0
Formula weight:	444.91 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	4-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-(methoxymethyl)indazol-1-yl]-~{N}-methyl-thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC
InChI	InChI	1.06	InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)
InChIKey	InChI	1.06	XALTXWZZGJPUEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
SMILES	CACTVS	3.385	CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC

227344

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