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Summary Geometry Related PDB entries

WZ0

Summary

Name:	coumaphos
Synonyms:	O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
Formula:	C14 H16 Cl O5 P S
Formal charge:	0
Formula weight:	362.766 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
OpenEye OEToolkits	2.0.7	3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C
InChI	InChI	1.06	InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
InChIKey	InChI	1.06	BXNANOICGRISHX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
SMILES	CACTVS	3.385	CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl

222415

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