549598

Source:http://linkedlifedata.com/resource/chembl/compound/549598

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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:660720
chemicalCompound:standardIn...	InChI=1S/C14H17N3O2.ClH/c1-19-12-4-2-10(3-5-12)6-14(18)13(15)7-11-8-16-9-17-11;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);1H/t13-;/m0./s1
chemicalCompound:standardIn...	YENHJGRZTJGIQE-ZOWNYOTGSA-N
chemicalCompound:canonicalS...	Cl.COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1
chemicalCompound:molecularF...	C14H18ClN3O2
chemicalCompound:moleculeId	549598
chemicalCompound:mwFreebase	259.304
chemicalCompound:alogp	0.686
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	81
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	0.645
chemicalCompound:acdLogD	0.364
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	295.765
chemicalCompound:acdMostBpk...	6.795
chemicalCompound:chemblId	CHEMBL559158
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:649598
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:1881932