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Summary Geometry Related PDB entries

16V

Summary

Name:	3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
Formula:	C15 H17 F N2 O3
Formal charge:	0
Formula weight:	292.305 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
OpenEye OEToolkits	1.7.6	3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2
InChI	InChI	1.03	InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKey	InChI	1.03	WBFUHHBPNXWNCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
SMILES	CACTVS	3.370	Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O

223532

数据于2024-08-07公开中

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