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Summary Geometry Related PDB entries

3O6

Summary

Name:	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
Formula:	C18 H13 F5 N4 O
Formal charge:	0
Formula weight:	396.314 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits	1.9.2	1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C
InChI	InChI	1.03	InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKey	InChI	1.03	BJWCFFZTMUBHLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
SMILES	CACTVS	3.385	Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.9.2	Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F

221716

数据于2024-06-26公开中

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