547711

Source:http://linkedlifedata.com/resource/chembl/compound/547711

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:1956
chemicalCompound:standardIn...	InChI=1S/C13H16N2O2.BrH/c16-11-5-4-8-9(12(11)17)2-1-3-10(8)13-14-6-7-15-13;/h4-5,10,16-17H,1-3,6-7H2,(H,14,15);1H
chemicalCompound:standardIn...	JEFLLXGJDLTLPC-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Br.Oc1ccc2C(CCCc2c1O)C3=NCCN3
chemicalCompound:molecularF...	C13H17BrN2O2
chemicalCompound:moleculeId	547711
chemicalCompound:mwFreebase	232.278
chemicalCompound:alogp	1.701
chemicalCompound:hba	4
chemicalCompound:hbd	3
chemicalCompound:psa	64.85
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.041
chemicalCompound:acdLogP	1.369
chemicalCompound:acdLogD	-0.587
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	313.19
chemicalCompound:acdMostBpk...	10.51
chemicalCompound:chemblId	CHEMBL543684
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:647711
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:1143274, activity:1143275, activity:1143276, activity:1143277, activity:1143278, activity:1143279, activity:1143280, activity:1143281, activity:1143282, activity:1143283, activity:1143284, activity:1143285