782546

Source:http://linkedlifedata.com/resource/chembl/compound/782546

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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:10099
chemicalCompound:standardIn...	InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1
chemicalCompound:standardIn...	ZMRUPTIKESYGQW-PFEQFJNWSA-N
chemicalCompound:canonicalS...	Cl.CC(C)NC[C@@H](O)COc1cccc2ccccc12
chemicalCompound:molecularF...	C16H22ClNO2
chemicalCompound:moleculeId	782546
chemicalCompound:mwFreebase	259.343
chemicalCompound:alogp	2.54
chemicalCompound:hba	3
chemicalCompound:hbd	2
chemicalCompound:psa	41.48
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.84
chemicalCompound:acdLogP	2.9
chemicalCompound:acdLogD	0.785
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	295.804
chemicalCompound:acdMostBpk...	9.5
chemicalCompound:chemblId	CHEMBL1358662
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:882546
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:chebiParen...	https://linkedlifedata.com/resource/chebi/id/CHEBI:51161
chemicalCompound:activity	activity:3635108, activity:3655827, activity:3697298, activity:3780135, activity:3951052, activity:3975059, activity:4279582, activity:4358837, activity:4403433, activity:4536352, activity:4539134, activity:4683416, activity:4715495, activity:4753993, activity:4844598, activity:4974438, activity:5572031, activity:5695758, activity:5760434, activity:5857506, activity:5866978, activity:5876715, activity:6521158, activity:7012733, activity:7085383, activity:7448019, activity:7482230, activity:7507526