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Summary Geometry Related PDB entries

973

Summary

Name:	(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
Formula:	C21 H13 Cl O3
Formal charge:	0
Formula weight:	348.779 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one
OpenEye OEToolkits	1.5.0	(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4
SMILES_CANONICAL	CACTVS	3.341	OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4
SMILES	CACTVS	3.341	OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O
InChI	InChI	1.03	InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-
InChIKey	InChI	1.03	PLGHLEBIWUQEPR-PDGQHHTCSA-N

218500

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