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Summary Geometry Related PDB entries

JEX

Summary

Name:	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Formula:	C20 H10 F6 N2 O S
Formal charge:	0
Formula weight:	440.362 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
InChIKey	InChI	1.03	OYMNPJXKQVTQTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(sc2C(F)(F)F)c3nc(no3)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc(sc2C(F)(F)F)c3nc(no3)c4cccc(c4)C(F)(F)F

222415

数据于2024-07-10公开中

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