551198

Source:http://linkedlifedata.com/resource/chembl/compound/551198

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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:664707
chemicalCompound:standardIn...	InChI=1S/C21H27NO2.ClH/c23-16-5-4-15-10-20-18-7-6-17(24)12-21(18,19(15)11-16)8-9-22(20)13-14-2-1-3-14;/h4-5,11,14,18,20,23H,1-3,6-10,12-13H2;1H/t18-,20?,21?;/m1./s1
chemicalCompound:standardIn...	RPRKLSZTTTUWSR-YKZSEGQYSA-N
chemicalCompound:canonicalS...	Cl.Oc1ccc2CC3[C@H]4CCC(=O)CC4(CCN3CC5CCC5)c2c1
chemicalCompound:molecularF...	C21H28ClNO2
chemicalCompound:moleculeId	551198
chemicalCompound:mwFreebase	325.445
chemicalCompound:alogp	3.302
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	40.54
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.071
chemicalCompound:acdLogP	4.081
chemicalCompound:acdLogD	2.865
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	361.906
chemicalCompound:acdMostBpk...	8.607
chemicalCompound:chemblId	CHEMBL541553
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:651198
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:882628, activity:882629