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Summary Geometry Related PDB entries

7LF

Summary

Name:	1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Formula:	C22 H18 F N2 O
Formal charge:	1
Formula weight:	345.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
OpenEye OEToolkits	2.0.6	2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-(4-methylphenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C
InChI	InChI	1.03	InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1
InChIKey	InChI	1.03	ZBYPLLMQZPJMEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F

222624

数据于2024-07-17公开中

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