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Summary Geometry Related PDB entries

713

Summary

Name:	N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
Formula:	C20 H19 Cl F N3 O
Formal charge:	0
Formula weight:	371.836 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
OpenEye OEToolkits	1.7.6	N-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
InChI	InChI	1.03	InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKey	InChI	1.03	PUPDWYSTSLHVKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
SMILES	CACTVS	3.385	Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C

227344

數據於2024-11-13公開中

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