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Summary Geometry Related PDB entries

JP1

Summary

Name:	N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE
Formula:	C17 H16 Cl2 N2 O4
Formal charge:	0
Formula weight:	383.226 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide
OpenEye OEToolkits	1.5.0	N-[3-chloro-4-(4-chloro-2-hydroxy-phenoxy)phenyl]morpholine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
SMILES	CACTVS	3.341	Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl
InChI	InChI	1.03	InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)
InChIKey	InChI	1.03	SYRBFAPNWNPMEH-UHFFFAOYSA-N

218853

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