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Summary Geometry Related PDB entries

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Summary

Name:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:	C14 H12 B2 Cl2 O4
Formal charge:	0
Formula weight:	336.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
OpenEye OEToolkits	2.0.6	[3-chloranyl-4-[(~{E})-2-[2-chloranyl-4-(dihydroxyboranyl)phenyl]ethenyl]phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1)\C=C\c2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChI	InChI	1.03	InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
InChIKey	InChI	1.03	HTUPKLSVPPCVMY-OWOJBTEDSA-N
SMILES_CANONICAL	CACTVS	3.385	OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c(Cl)c1
SMILES	CACTVS	3.385	OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O)O)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B(O)O)(O)O

224931

数据于2024-09-11公开中

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