444926

Source:http://linkedlifedata.com/resource/chembl/compound/444926

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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:322
chemicalCompound:standardIn...	InChI=1S/C13H12N2O.ClH.H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;/h3-7,15H,1-2H3;1H;1H2
chemicalCompound:standardIn...	UZMFFWBTNQLUFW-UHFFFAOYSA-N
chemicalCompound:canonicalS...	O.Cl.COc1ccc2c(c1)[nH]c3c(C)nccc23
chemicalCompound:molecularF...	C13H15ClN2O2
chemicalCompound:moleculeId	444926
chemicalCompound:mwFreebase	212.247
chemicalCompound:alogp	2.438
chemicalCompound:hba	2
chemicalCompound:hbd	1
chemicalCompound:psa	37.9
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.054
chemicalCompound:acdLogD	1.749
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	266.723
chemicalCompound:acdMostBpk...	8.711
chemicalCompound:chemblId	CHEMBL486818
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:544926
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:2436243, activity:2436244, activity:2436245, activity:2436246, activity:2436247, activity:2436248, activity:2436249, activity:2436311