550652

Source:http://linkedlifedata.com/resource/chembl/compound/550652

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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:294729
chemicalCompound:standardIn...	InChI=1S/C21H25NO3.BrH/c1-24-17-7-4-13-10-15-14-5-6-16(23)20-21(14,18(13)19(17)25-20)8-9-22(15)11-12-2-3-12;/h4,7,12,14-15,20H,2-3,5-6,8-11H2,1H3;1H
chemicalCompound:standardIn...	BTGGIBXORHFUKI-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Br.COc1ccc2CC3C4CCC(=O)C5Oc1c2C45CCN3CC6CC6
chemicalCompound:molecularF...	C21H26BrNO3
chemicalCompound:moleculeId	550652
chemicalCompound:mwFreebase	339.428
chemicalCompound:alogp	2.761
chemicalCompound:hba	4
chemicalCompound:hbd	0
chemicalCompound:psa	38.76
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.468
chemicalCompound:acdLogD	2.394
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	420.34
chemicalCompound:acdMostBpk...	8.439
chemicalCompound:chemblId	CHEMBL540004
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:650652
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:849160, activity:849161