551169

Source:http://linkedlifedata.com/resource/chembl/compound/551169

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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:664099
chemicalCompound:standardIn...	InChI=1S/C21H27NO2.BrH/c1-13-8-17(24)11-21-6-7-22(12-14-2-3-14)19(20(13)21)9-15-4-5-16(23)10-18(15)21;/h4-5,10,13-14,19-20,23H,2-3,6-9,11-12H2,1H3;1H/t13-,19?,20-,21?;/m1./s1
chemicalCompound:standardIn...	GFHXCOKHLUEOTL-XHDLCIBOSA-N
chemicalCompound:canonicalS...	Br.C[C@@H]1CC(=O)CC23CCN(CC4CC4)C(Cc5ccc(O)cc25)[C@@H]13
chemicalCompound:molecularF...	C21H28BrNO2
chemicalCompound:moleculeId	551169
chemicalCompound:mwFreebase	325.445
chemicalCompound:alogp	3.098
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	40.54
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.069
chemicalCompound:acdLogP	4.089
chemicalCompound:acdLogD	2.795
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	406.357
chemicalCompound:acdMostBpk...	8.691
chemicalCompound:chemblId	CHEMBL540281
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:651169
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:880146, activity:880147